# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_sw3_167a_a
_database_code_depnum_ccdc_archive 'CCDC 2101252'
loop_
_audit_author_name
_audit_author_address
'Samuel Walker'
;Monash University
Australia
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H61 Cu4 N8 O44 S4, 2(C2 H3 N), C3 H4 N O, 0.667(C H3 O)'
_chemical_formula_sum            'C97.67 H73 Cu4 N11 O45.67 S4'
_chemical_formula_weight         2513.76
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3413 1.2895 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1242 0.1244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   17.438(3)
_cell_length_b                   17.438(3)
_cell_length_c                   41.986(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12767(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7337
_cell_measurement_temperature    373.15
_cell_measurement_theta_max      'Value not reported by XDS'
_cell_measurement_theta_min      'Value not reported by XDS'
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5125
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            225176
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.249
_diffrn_reflns_theta_max         32.271
_diffrn_reflns_theta_min         1.265
_diffrn_ambient_temperature      373.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710915
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                12000
_reflns_number_total             21123
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 
;
 Flack x determined using 4100 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         21123
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0967
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2479
_refine_ls_wR_factor_ref         0.2879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O22-H22
 0.85 with sigma of 0.01
 C46A-O23A
 1.5 with sigma of 0.02
 C46B-O23B
 1.5 with sigma of 0.02
 C15-C18
 1.45 with sigma of 0.002
 Cu2-H22
 2.825701 with sigma of 0.02
 C45-H22
 1.890256 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O23B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 1.7A
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: H36(0.5) N6A(0.5) C49A(0.5) C50A(0.5) H50A(0.5) H50B(0.5)
 H50C(0.5) N6B(0.5) C49B(0.5) C50B(0.5) H50D(0.5) H50E(0.5) H50F(0.5) O23A(0.5)
 H23A(0.5) C46A(0.5) N5(0.5) C47(0.5) H46A(0.5) H47B(0.5) H47A(0.5) C48(0.5)
 O23B(0.33333) C46B(0.33333) H46B(0.33333) H46C(0.33333) H46D(0.33333)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C20(H20), C24(H24), C42(H42)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C14(H14), C17(H17), C30(H30), C31(H31), C33(H33),
 C35(H35), C36(H36), C39(H39)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C50A(H50A,H50B,H50C), C50B(H50D,H50E,H50F),
 C47(H46A,H47B,H47A), C46B(H46B,H46C,H46D)
5.d Idealised tetrahedral OH refined as rotating group:
 O23A(H23A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48983(5) 0.33428(5) 0.34785(2) 0.0805(3) Uani 1 1 d . . . . .
Cu2 Cu 0.44136(5) 0.28236(4) 0.40327(2) 0.0778(2) Uani 1 1 d D . . . .
S1 S 0.6200(2) -0.02197(13) 0.19083(6) 0.1211(10) Uani 1 1 d . . . . .
S2 S 0.14415(9) 0.53161(12) 0.19125(4) 0.0809(4) Uani 1 1 d . . . . .
O1 O 0.7684(3) 0.4571(3) 0.09606(15) 0.0934(14) Uani 1 1 d . . . . .
O2 O 0.7109(4) 0.4116(3) 0.14002(15) 0.0979(16) Uani 1 1 d . . . . .
O3 O 0.6585(5) 0.2795(5) 0.08912(18) 0.120(2) Uani 1 1 d . . . . .
O4 O 0.8206(5) 0.2414(5) 0.1719(2) 0.131(2) Uani 1 1 d . . . . .
O5 O 0.5560(7) -0.0630(4) 0.17762(18) 0.138(3) Uani 1 1 d . . . . .
O6 O 0.6895(7) -0.0549(6) 0.1932(2) 0.150(3) Uani 1 1 d . . . . .
O7 O 0.3688(5) 0.0790(4) 0.26755(17) 0.1147(19) Uani 1 1 d . . . . .
O8 O 0.5486(3) 0.0845(3) 0.34630(15) 0.0916(13) Uani 1 1 d . . . . .
O9 O 0.4558(3) 0.2338(3) 0.33314(13) 0.0872(12) Uani 1 1 d . . . . .
O10 O 0.4015(3) 0.1953(3) 0.37899(13) 0.0845(12) Uani 1 1 d . . . . .
O11 O 0.3856(3) 0.3726(3) 0.34221(11) 0.0796(11) Uani 1 1 d . . . . .
O12 O 0.3483(3) 0.3392(3) 0.39160(11) 0.0819(11) Uani 1 1 d . . . . .
O13 O 0.2464(3) 0.2812(3) 0.31160(13) 0.0908(13) Uani 1 1 d . . . . .
O14 O 0.2391(3) 0.5413(3) 0.32147(11) 0.0765(10) Uani 1 1 d . . . . .
O15 O 0.0959(3) 0.4865(4) 0.17062(12) 0.0906(14) Uani 1 1 d . . . . .
O16 O 0.1156(3) 0.6006(3) 0.20397(12) 0.0883(12) Uani 1 1 d . . . . .
O17 O 0.3706(5) 0.3888(7) 0.1113(4) 0.214(7) Uani 1 1 d . . . . .
O18 O 0.4695(3) 0.6301(5) 0.10797(15) 0.1091(19) Uani 1 1 d . . . . .
O19 O 0.5735(3) 0.4871(4) 0.12754(18) 0.1063(19) Uani 1 1 d . . . . .
O20 O 0.6232(3) 0.5133(4) 0.07890(15) 0.1060(19) Uani 1 1 d . . . . .
O21 O 0.5305(7) 0.3776(8) 0.3030(2) 0.184(5) Uani 1 1 d . . . . .
O22 O 0.4078(4) 0.2374(3) 0.44919(13) 0.0924(13) Uani 1 1 d D . . . .
H22 H 0.407(5) 0.2619(16) 0.4671(5) 0.139 Uiso 1 1 d D U . . .
N1 N 0.7557(5) 0.2706(4) 0.1257(2) 0.105(2) Uani 1 1 d . . . . .
N2 N 0.4455(4) 0.0865(4) 0.31162(15) 0.0890(15) Uani 1 1 d . . . . .
N3 N 0.2443(3) 0.4097(3) 0.32512(13) 0.0736(11) Uani 1 1 d . . . . .
N4 N 0.4315(4) 0.5036(6) 0.1030(2) 0.124(3) Uani 1 1 d . . . . .
C1 C 0.7555(5) 0.4082(5) 0.1171(2) 0.096(2) Uani 1 1 d . . . . .
C2 C 0.8027(6) 0.3335(5) 0.1155(3) 0.112(3) Uani 1 1 d . . . . .
H2 H 0.844346 0.338725 0.131724 0.134 Uiso 1 1 calc R U . . .
C3 C 0.8417(9) 0.3207(6) 0.0844(4) 0.146(5) Uani 1 1 d . . . . .
H3A H 0.875759 0.276179 0.086023 0.218 Uiso 1 1 calc R U . . .
H3B H 0.871935 0.366223 0.078828 0.218 Uiso 1 1 calc R U . . .
H3C H 0.803226 0.311442 0.067833 0.218 Uiso 1 1 calc R U . . .
C4 C 0.7702(7) 0.2280(5) 0.1540(3) 0.104(2) Uani 1 1 d . . . . .
C5 C 0.6868(7) 0.2494(5) 0.1116(3) 0.111(3) Uani 1 1 d . . . . .
C6 C 0.6561(6) 0.1863(5) 0.1310(2) 0.094(2) Uani 1 1 d . U . . .
C7 C 0.5888(7) 0.1416(5) 0.1264(2) 0.108(3) Uani 1 1 d . U . . .
H7 H 0.552357 0.154233 0.110451 0.130 Uiso 1 1 calc R U . . .
C8 C 0.5787(8) 0.0797(5) 0.1460(2) 0.112(3) Uani 1 1 d . U . . .
H8 H 0.534910 0.047814 0.143441 0.134 Uiso 1 1 calc R U . . .
C9 C 0.6295(7) 0.0639(5) 0.1686(2) 0.103(2) Uani 1 1 d . U . . .
C10 C 0.6967(7) 0.1100(5) 0.1748(2) 0.105(3) Uani 1 1 d . U . . .
H10 H 0.731919 0.098993 0.191456 0.126 Uiso 1 1 calc R U . . .
C11 C 0.7051(6) 0.1721(5) 0.1542(2) 0.100(2) Uani 1 1 d . U . . .
C12 C 0.5969(7) 0.0091(5) 0.2299(2) 0.104(3) Uani 1 1 d . . . . .
C13 C 0.6564(7) 0.0119(5) 0.2530(3) 0.115(4) Uani 1 1 d . . . . .
C14 C 0.6360(6) 0.0339(5) 0.2841(2) 0.094(2) Uani 1 1 d . . . . .
H14 H 0.673261 0.036457 0.300597 0.113 Uiso 1 1 calc R U . . .
C15 C 0.5600(5) 0.0515(4) 0.29004(16) 0.094(2) Uani 1 1 d D . . . .
C16 C 0.5037(5) 0.0483(4) 0.26646(17) 0.0869(18) Uani 1 1 d . . . . .
C17 C 0.5229(7) 0.0266(4) 0.2359(2) 0.104(3) Uani 1 1 d . . . . .
H17 H 0.485264 0.024148 0.219533 0.125 Uiso 1 1 calc R U . . .
C18 C 0.5237(5) 0.0760(4) 0.31946(15) 0.0835(17) Uani 1 1 d D . . . .
C19 C 0.4312(6) 0.0719(4) 0.2805(2) 0.096(2) Uani 1 1 d . . . . .
C20 C 0.3883(5) 0.1168(5) 0.3345(2) 0.0920(19) Uani 1 1 d . . . . .
H20 H 0.342263 0.132292 0.321792 0.110 Uiso 1 1 calc R U . . .
C21 C 0.3627(7) 0.0515(6) 0.3569(3) 0.116(3) Uani 1 1 d . . . . .
H21A H 0.403040 0.041647 0.372639 0.175 Uiso 1 1 calc R U . . .
H21B H 0.353357 0.004906 0.344458 0.175 Uiso 1 1 calc R U . . .
H21C H 0.315444 0.066539 0.367903 0.175 Uiso 1 1 calc R U . . .
C22 C 0.4169(4) 0.1864(4) 0.35060(18) 0.0787(15) Uani 1 1 d . . . . .
C23 C 0.3373(4) 0.3685(4) 0.36457(15) 0.0755(14) Uani 1 1 d . . . . .
C24 C 0.2595(4) 0.4035(4) 0.35852(15) 0.0749(14) Uani 1 1 d . . . . .
H24 H 0.260941 0.456887 0.367203 0.090 Uiso 1 1 calc R U . . .
C25 C 0.1960(5) 0.3610(5) 0.37629(19) 0.0897(18) Uani 1 1 d . . . . .
H25A H 0.201702 0.305660 0.372929 0.135 Uiso 1 1 calc R U . . .
H25B H 0.145903 0.377644 0.368239 0.135 Uiso 1 1 calc R U . . .
H25C H 0.199504 0.372345 0.399100 0.135 Uiso 1 1 calc R U . . .
C26 C 0.2366(4) 0.3462(4) 0.30445(19) 0.0832(16) Uani 1 1 d . . . . .
C27 C 0.2328(3) 0.4793(4) 0.30957(14) 0.0690(12) Uani 1 1 d . . . . .
C28 C 0.2130(3) 0.4598(4) 0.27621(15) 0.0699(12) Uani 1 1 d . . . . .
C29 C 0.2139(4) 0.3798(4) 0.27303(18) 0.0800(15) Uani 1 1 d . . . . .
C30 C 0.1933(5) 0.3459(5) 0.2450(2) 0.095(2) Uani 1 1 d . . . . .
H30 H 0.192913 0.291599 0.243105 0.114 Uiso 1 1 calc R U . . .
C31 C 0.1729(5) 0.3913(5) 0.21944(18) 0.0891(18) Uani 1 1 d . . . . .
H31 H 0.159262 0.369012 0.199596 0.107 Uiso 1 1 calc R U . . .
C32 C 0.1727(4) 0.4710(5) 0.22340(16) 0.0825(16) Uani 1 1 d . . . . .
C33 C 0.1929(3) 0.5075(4) 0.25127(15) 0.0730(13) Uani 1 1 d . . . . .
H33 H 0.192946 0.561789 0.253229 0.088 Uiso 1 1 calc R U . . .
C34 C 0.2305(3) 0.5498(5) 0.17090(15) 0.0794(16) Uani 1 1 d . . . . .
C35 C 0.2642(4) 0.6201(5) 0.17243(19) 0.0871(18) Uani 1 1 d . . . . .
H35 H 0.243061 0.657808 0.186189 0.105 Uiso 1 1 calc R U . . .
C36 C 0.3295(4) 0.6385(6) 0.1542(2) 0.095(2) Uani 1 1 d . . . . .
H36 H 0.352189 0.687971 0.154377 0.114 Uiso 0.5 1 calc R U P . .
C37 C 0.3578(4) 0.5786(6) 0.13611(19) 0.092(2) Uani 1 1 d . . . . .
C38 C 0.3270(4) 0.5080(7) 0.1356(2) 0.114(3) Uani 1 1 d . . . . .
C39 C 0.2614(4) 0.4906(5) 0.1528(2) 0.099(2) Uani 1 1 d . . . . .
H39 H 0.238756 0.441014 0.152186 0.119 Uiso 1 1 calc R U . . .
C40 C 0.3760(5) 0.4569(9) 0.1167(4) 0.148(6) Uani 1 1 d . . . . .
C41 C 0.4262(4) 0.5775(7) 0.1151(2) 0.106(3) Uani 1 1 d . . . . .
C42 C 0.4933(6) 0.4745(11) 0.0829(4) 0.165(7) Uani 1 1 d . . . . .
H42 H 0.488925 0.417342 0.081678 0.198 Uiso 1 1 calc R U . . .
C43 C 0.4832(8) 0.5087(16) 0.0479(3) 0.212(12) Uani 1 1 d . . . . .
H43A H 0.458472 0.559100 0.049260 0.318 Uiso 1 1 calc R U . . .
H43B H 0.451205 0.474077 0.035232 0.318 Uiso 1 1 calc R U . . .
H43C H 0.533575 0.514045 0.037869 0.318 Uiso 1 1 calc R U . . .
C44 C 0.5709(5) 0.4948(6) 0.0971(2) 0.103(2) Uani 1 1 d . . . . .
C45 C 0.4314(9) 0.1608(6) 0.4562(3) 0.134(4) Uani 1 1 d D . . . .
H45A H 0.425760 0.151148 0.479083 0.201 Uiso 1 1 calc R U . . .
H45B H 0.485195 0.154043 0.450064 0.201 Uiso 1 1 calc R U . . .
H45C H 0.399398 0.124587 0.444279 0.201 Uiso 1 1 calc R U . . .
N6A N 0.3959(9) 0.2727(11) 0.2543(4) 0.105(4) Uani 0.5 1 d . . P . .
C49A C 0.3823(9) 0.3355(13) 0.2348(4) 0.097(4) Uani 0.5 1 d . . P . .
C50A C 0.3717(12) 0.3857(15) 0.2173(6) 0.116(6) Uani 0.5 1 d . . P . .
H50A H 0.390270 0.371429 0.196106 0.174 Uiso 0.5 1 calc R U P . .
H50B H 0.399315 0.431232 0.224773 0.174 Uiso 0.5 1 calc R U P . .
H50C H 0.316714 0.396806 0.216317 0.174 Uiso 0.5 1 calc R U P . .
N6B N 0.5434(13) 0.2082(13) 0.2057(4) 0.123(5) Uani 0.5 1 d . . P . .
C49B C 0.5391(11) 0.2627(12) 0.1873(7) 0.120(7) Uani 0.5 1 d . . P . .
C50B C 0.5224(18) 0.3267(10) 0.1607(9) 0.189(17) Uani 0.5 1 d . . P . .
H50D H 0.510537 0.301701 0.140408 0.283 Uiso 0.5 1 calc R U P . .
H50E H 0.567729 0.359361 0.158161 0.283 Uiso 0.5 1 calc R U P . .
H50F H 0.478674 0.358230 0.167362 0.283 Uiso 0.5 1 calc R U P . .
O23A O 0.4358(6) 0.3250(6) 0.4998(2) 0.082(2) Uani 0.5 1 d D . P A 1
H23A H 0.440477 0.366101 0.489528 0.124 Uiso 0.5 1 calc R U P A 1
C46A C 0.502(2) 0.314(3) 0.5190(10) 0.198(16) Uiso 0.5 1 d D . P A 1
N5 N 0.6785(15) 0.443(2) 0.4706(8) 0.159(9) Uani 0.5 1 d . . P B 1
C47 C 0.6014(13) 0.3192(15) 0.4813(6) 0.119(6) Uani 0.5 1 d . . P B 1
H46A H 0.554012 0.329770 0.493050 0.179 Uiso 0.5 1 calc R U P B 1
H47B H 0.632644 0.282446 0.493227 0.179 Uiso 0.5 1 calc R U P B 1
H47A H 0.588705 0.297715 0.460370 0.179 Uiso 0.5 1 calc R U P B 1
C48 C 0.6437(16) 0.389(2) 0.4771(8) 0.148(10) Uani 0.5 1 d . . P B 1
O23B O 0.5662(13) 0.3159(13) 0.5140(5) 0.111(5) Uiso 0.3333 1 d D . P C 2
C46B C 0.6193(17) 0.304(2) 0.5405(6) 0.110(8) Uiso 0.3333 1 d D . P C 2
H46B H 0.646878 0.255449 0.537373 0.165 Uiso 0.3333 1 calc R U P C 2
H46C H 0.590604 0.301820 0.560518 0.165 Uiso 0.3333 1 calc R U P C 2
H46D H 0.656189 0.346265 0.541279 0.165 Uiso 0.3333 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.6358(12) . ?
Cu1 O2 1.959(5) 8_665 ?
Cu1 O9 1.950(5) . ?
Cu1 O11 1.951(5) . ?
Cu1 O19 1.953(7) 8_665 ?
Cu1 O21 2.150(8) . ?
Cu2 O1 1.980(5) 8_665 ?
Cu2 O10 1.956(5) . ?
Cu2 O12 1.964(5) . ?
Cu2 O20 1.974(6) 8_665 ?
Cu2 O22 2.162(6) . ?
S1 O5 1.437(11) . ?
S1 O6 1.344(12) . ?
S1 C9 1.773(10) . ?
S1 C12 1.773(9) . ?
S2 O15 1.441(6) . ?
S2 O16 1.407(6) . ?
S2 C32 1.786(8) . ?
S2 C34 1.760(7) . ?
O1 C1 1.249(10) . ?
O2 C1 1.238(10) . ?
O3 C5 1.188(14) . ?
O4 C4 1.178(13) . ?
O7 C19 1.224(12) . ?
O8 C18 1.217(9) . ?
O9 C22 1.297(9) . ?
O10 C22 1.232(9) . ?
O11 C23 1.262(8) . ?
O12 C23 1.259(8) . ?
O13 C26 1.184(9) . ?
O14 C27 1.197(8) . ?
O17 C40 1.213(17) . ?
O18 C41 1.225(13) . ?
O19 C44 1.288(12) . ?
O20 C44 1.232(10) . ?
O22 H22 0.865(13) . ?
O22 C45 1.429(12) . ?
N1 C2 1.435(12) . ?
N1 C4 1.424(14) . ?
N1 C5 1.390(15) . ?
N2 C18 1.416(11) . ?
N2 C19 1.355(12) . ?
N2 C20 1.481(11) . ?
N3 C24 1.431(9) . ?
N3 C26 1.413(10) . ?
N3 C27 1.393(8) . ?
N4 C40 1.390(16) . ?
N4 C41 1.388(15) . ?
N4 C42 1.461(12) . ?
C1 C2 1.542(12) . ?
C2 H2 1.0000 . ?
C2 C3 1.489(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C11 1.496(14) . ?
C5 C6 1.469(13) . ?
C6 C7 1.421(14) . ?
C6 C11 1.321(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.325(16) . ?
C9 C10 1.446(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(13) . ?
C12 C13 1.421(17) . ?
C12 C17 1.350(16) . ?
C13 C14 1.410(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(13) . ?
C15 C16 1.396(12) . ?
C15 C18 1.452(3) . ?
C16 C17 1.381(12) . ?
C16 C19 1.454(13) . ?
C17 H17 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.544(13) . ?
C20 C22 1.477(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.510(10) . ?
C24 H24 1.0000 . ?
C24 C25 1.528(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C29 1.497(11) . ?
C27 C28 1.482(9) . ?
C28 C29 1.401(9) . ?
C28 C33 1.383(9) . ?
C29 C30 1.365(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(12) . ?
C32 C33 1.378(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.360(12) . ?
C34 C39 1.391(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.408(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(13) . ?
C37 C38 1.342(15) . ?
C37 C41 1.484(10) . ?
C38 C39 1.387(11) . ?
C38 C40 1.467(14) . ?
C39 H39 0.9500 . ?
C42 H42 1.0000 . ?
C42 C43 1.59(3) . ?
C42 C44 1.521(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N6A C49A 1.39(3) . ?
C49A C50A 1.16(3) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
N6B C49B 1.23(3) . ?
C49B C50B 1.61(5) . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
O23A H23A 0.8400 . ?
O23A C46A 1.42(2) . ?
N5 C48 1.14(4) . ?
C47 H46A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47A 0.9800 . ?
C47 C48 1.44(5) . ?
O23B C46B 1.46(2) . ?
C46B H46B 0.9800 . ?
C46B H46C 0.9800 . ?
C46B H46D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 Cu2 85.05(16) 8_665 . ?
O2 Cu1 O21 94.6(4) 8_665 . ?
O9 Cu1 Cu2 82.73(16) . . ?
O9 Cu1 O2 89.3(3) . 8_665 ?
O9 Cu1 O11 89.1(2) . . ?
O9 Cu1 O19 165.9(3) . 8_665 ?
O9 Cu1 O21 98.0(4) . . ?
O11 Cu1 Cu2 85.75(14) . . ?
O11 Cu1 O2 170.8(2) . 8_665 ?
O11 Cu1 O19 88.5(3) . 8_665 ?
O11 Cu1 O21 94.6(4) . . ?
O19 Cu1 Cu2 83.2(2) 8_665 . ?
O19 Cu1 O2 90.7(3) 8_665 8_665 ?
O19 Cu1 O21 96.1(4) 8_665 . ?
O21 Cu1 Cu2 179.2(3) . . ?
O1 Cu2 Cu1 83.06(17) 8_665 . ?
O1 Cu2 O22 93.9(2) 8_665 . ?
O10 Cu2 Cu1 85.43(16) . . ?
O10 Cu2 O1 88.8(2) . 8_665 ?
O10 Cu2 O12 88.2(2) . . ?
O10 Cu2 O20 170.8(2) . 8_665 ?
O10 Cu2 O22 95.0(2) . . ?
O12 Cu2 Cu1 82.60(14) . . ?
O12 Cu2 O1 165.5(2) . 8_665 ?
O12 Cu2 O20 90.2(3) . 8_665 ?
O12 Cu2 O22 100.5(2) . . ?
O20 Cu2 Cu1 85.4(2) 8_665 . ?
O20 Cu2 O1 90.5(3) 8_665 8_665 ?
O20 Cu2 O22 94.1(2) 8_665 . ?
O22 Cu2 Cu1 176.89(17) . . ?
O5 S1 C9 106.8(5) . . ?
O5 S1 C12 109.5(5) . . ?
O6 S1 O5 121.0(6) . . ?
O6 S1 C9 108.4(5) . . ?
O6 S1 C12 105.5(6) . . ?
C9 S1 C12 104.5(4) . . ?
O15 S2 C32 107.1(4) . . ?
O15 S2 C34 107.8(3) . . ?
O16 S2 O15 119.2(3) . . ?
O16 S2 C32 108.5(3) . . ?
O16 S2 C34 109.4(4) . . ?
C34 S2 C32 103.6(3) . . ?
C1 O1 Cu2 121.4(5) . 8_665 ?
C1 O2 Cu1 119.8(5) . 8_665 ?
C22 O9 Cu1 123.6(5) . . ?
C22 O10 Cu2 121.7(4) . . ?
C23 O11 Cu1 120.7(4) . . ?
C23 O12 Cu2 123.7(5) . . ?
C44 O19 Cu1 122.2(5) . 8_665 ?
C44 O20 Cu2 119.2(6) . 8_665 ?
Cu2 O22 H22 127(3) . . ?
C45 O22 Cu2 116.4(6) . . ?
C45 O22 H22 107(3) . . ?
C4 N1 C2 123.2(10) . . ?
C5 N1 C2 124.8(10) . . ?
C5 N1 C4 111.7(8) . . ?
C18 N2 C20 123.0(6) . . ?
C19 N2 C18 112.1(7) . . ?
C19 N2 C20 124.6(8) . . ?
C26 N3 C24 124.1(6) . . ?
C27 N3 C24 123.5(5) . . ?
C27 N3 C26 112.4(5) . . ?
C40 N4 C42 123.3(12) . . ?
C41 N4 C40 110.3(8) . . ?
C41 N4 C42 125.7(9) . . ?
O1 C1 C2 116.7(7) . . ?
O2 C1 O1 129.0(8) . . ?
O2 C1 C2 114.2(8) . . ?
N1 C2 C1 109.0(7) . . ?
N1 C2 H2 106.3 . . ?
N1 C2 C3 114.2(9) . . ?
C1 C2 H2 106.3 . . ?
C3 C2 C1 114.1(10) . . ?
C3 C2 H2 106.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C4 N1 124.0(10) . . ?
O4 C4 C11 133.8(11) . . ?
N1 C4 C11 102.2(9) . . ?
O3 C5 N1 125.5(10) . . ?
O3 C5 C6 128.3(12) . . ?
N1 C5 C6 106.2(10) . . ?
C7 C6 C5 129.6(10) . . ?
C11 C6 C5 108.3(9) . . ?
C11 C6 C7 122.0(8) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 C6 117.3(10) . . ?
C8 C7 H7 121.4 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(10) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 S1 119.3(8) . . ?
C8 C9 C10 123.8(9) . . ?
C10 C9 S1 116.7(9) . . ?
C9 C10 H10 123.1 . . ?
C11 C10 C9 113.9(10) . . ?
C11 C10 H10 123.1 . . ?
C6 C11 C4 111.3(9) . . ?
C6 C11 C10 122.5(9) . . ?
C10 C11 C4 126.2(11) . . ?
C13 C12 S1 118.4(8) . . ?
C17 C12 S1 117.3(9) . . ?
C17 C12 C13 124.3(9) . . ?
C14 C13 C12 117.2(9) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(10) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 C16 122.6(7) . . ?
C14 C15 C18 129.5(9) . . ?
C16 C15 C18 108.0(7) . . ?
C15 C16 C19 108.2(7) . . ?
C17 C16 C15 120.0(9) . . ?
C17 C16 C19 131.7(9) . . ?
C12 C17 C16 117.8(11) . . ?
C12 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
O8 C18 N2 122.9(6) . . ?
O8 C18 C15 132.0(8) . . ?
N2 C18 C15 105.1(7) . . ?
O7 C19 N2 125.0(9) . . ?
O7 C19 C16 128.5(8) . . ?
N2 C19 C16 106.6(8) . . ?
N2 C20 H20 107.0 . . ?
N2 C20 C21 109.1(7) . . ?
C21 C20 H20 107.0 . . ?
C22 C20 N2 111.2(6) . . ?
C22 C20 H20 107.0 . . ?
C22 C20 C21 115.0(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O9 C22 C20 116.2(7) . . ?
O10 C22 O9 125.5(6) . . ?
O10 C22 C20 118.3(6) . . ?
O11 C23 C24 116.8(5) . . ?
O12 C23 O11 126.3(6) . . ?
O12 C23 C24 116.9(6) . . ?
N3 C24 C23 111.2(5) . . ?
N3 C24 H24 107.0 . . ?
N3 C24 C25 112.4(6) . . ?
C23 C24 H24 107.0 . . ?
C23 C24 C25 111.9(6) . . ?
C25 C24 H24 107.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O13 C26 N3 125.4(7) . . ?
O13 C26 C29 129.5(7) . . ?
N3 C26 C29 105.1(6) . . ?
O14 C27 N3 125.4(5) . . ?
O14 C27 C28 128.5(6) . . ?
N3 C27 C28 106.1(5) . . ?
C29 C28 C27 108.4(6) . . ?
C33 C28 C27 129.5(6) . . ?
C33 C28 C29 122.0(6) . . ?
C28 C29 C26 108.0(6) . . ?
C30 C29 C26 131.3(7) . . ?
C30 C29 C28 120.7(7) . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.3(7) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.6(7) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 S2 119.9(6) . . ?
C33 C32 S2 116.1(6) . . ?
C33 C32 C31 124.0(7) . . ?
C28 C33 H33 122.3 . . ?
C32 C33 C28 115.4(6) . . ?
C32 C33 H33 122.3 . . ?
C35 C34 S2 120.6(6) . . ?
C35 C34 C39 121.8(7) . . ?
C39 C34 S2 117.6(6) . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 121.9(8) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 H36 122.7 . . ?
C37 C36 C35 114.5(8) . . ?
C37 C36 H36 122.7 . . ?
C36 C37 C41 128.6(9) . . ?
C38 C37 C36 123.9(7) . . ?
C38 C37 C41 107.5(8) . . ?
C37 C38 C39 121.5(8) . . ?
C37 C38 C40 109.4(8) . . ?
C39 C38 C40 128.9(11) . . ?
C34 C39 H39 121.9 . . ?
C38 C39 C34 116.2(8) . . ?
C38 C39 H39 121.9 . . ?
O17 C40 N4 123.4(10) . . ?
O17 C40 C38 130.6(11) . . ?
N4 C40 C38 105.9(11) . . ?
O18 C41 N4 124.4(8) . . ?
O18 C41 C37 129.1(10) . . ?
N4 C41 C37 106.4(8) . . ?
N4 C42 H42 108.6 . . ?
N4 C42 C43 108.7(14) . . ?
N4 C42 C44 110.4(8) . . ?
C43 C42 H42 108.6 . . ?
C44 C42 H42 108.6 . . ?
C44 C42 C43 111.8(11) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O19 C44 C42 113.3(8) . . ?
O20 C44 O19 128.1(8) . . ?
O20 C44 C42 118.5(9) . . ?
O22 C45 H45A 109.5 . . ?
O22 C45 H45B 109.5 . . ?
O22 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C50A C49A N6A 177(2) . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
N6B C49B C50B 171(2) . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C46A O23A H23A 109.5 . . ?
H46A C47 H47B 109.5 . . ?
H46A C47 H47A 109.5 . . ?
H47B C47 H47A 109.5 . . ?
C48 C47 H46A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47A 109.5 . . ?
N5 C48 C47 173(4) . . ?
O23B C46B H46B 109.5 . . ?
O23B C46B H46C 109.5 . . ?
O23B C46B H46D 109.5 . . ?
H46B C46B H46C 109.5 . . ?
H46B C46B H46D 109.5 . . ?
H46C C46B H46D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C1 O1 -13.2(14) 8_665 . . . ?
Cu1 O2 C1 C2 164.8(7) 8_665 . . . ?
Cu1 O9 C22 O10 -5.8(10) . . . . ?
Cu1 O9 C22 C20 173.2(5) . . . . ?
Cu1 O11 C23 O12 -1.9(9) . . . . ?
Cu1 O11 C23 C24 176.8(4) . . . . ?
Cu1 O19 C44 O20 3.4(15) 8_665 . . . ?
Cu1 O19 C44 C42 -179.4(9) 8_665 . . . ?
Cu2 O1 C1 O2 2.2(14) 8_665 . . . ?
Cu2 O1 C1 C2 -175.7(7) 8_665 . . . ?
Cu2 O10 C22 O9 -4.6(10) . . . . ?
Cu2 O10 C22 C20 176.4(5) . . . . ?
Cu2 O12 C23 O11 -7.2(10) . . . . ?
Cu2 O12 C23 C24 174.1(4) . . . . ?
Cu2 O20 C44 O19 -14.4(15) 8_665 . . . ?
Cu2 O20 C44 C42 168.4(10) 8_665 . . . ?
S1 C9 C10 C11 173.4(6) . . . . ?
S1 C12 C13 C14 -177.5(6) . . . . ?
S1 C12 C17 C16 177.8(6) . . . . ?
S2 C32 C33 C28 178.4(5) . . . . ?
S2 C34 C35 C36 -174.3(6) . . . . ?
S2 C34 C39 C38 176.5(7) . . . . ?
O1 C1 C2 N1 -144.8(9) . . . . ?
O1 C1 C2 C3 -15.8(14) . . . . ?
O2 C1 C2 N1 37.0(13) . . . . ?
O2 C1 C2 C3 166.0(10) . . . . ?
O3 C5 C6 C7 5.6(17) . . . . ?
O3 C5 C6 C11 -178.1(10) . . . . ?
O4 C4 C11 C6 170.5(10) . . . . ?
O4 C4 C11 C10 -12.4(16) . . . . ?
O5 S1 C9 C8 3.5(9) . . . . ?
O5 S1 C9 C10 -172.0(7) . . . . ?
O5 S1 C12 C13 146.2(8) . . . . ?
O5 S1 C12 C17 -32.1(9) . . . . ?
O6 S1 C9 C8 135.5(9) . . . . ?
O6 S1 C9 C10 -40.1(9) . . . . ?
O6 S1 C12 C13 14.5(9) . . . . ?
O6 S1 C12 C17 -163.8(8) . . . . ?
O11 C23 C24 N3 21.8(8) . . . . ?
O11 C23 C24 C25 148.4(6) . . . . ?
O12 C23 C24 N3 -159.4(6) . . . . ?
O12 C23 C24 C25 -32.8(8) . . . . ?
O13 C26 C29 C28 -177.5(8) . . . . ?
O13 C26 C29 C30 5.2(14) . . . . ?
O14 C27 C28 C29 178.7(7) . . . . ?
O14 C27 C28 C33 -4.0(11) . . . . ?
O15 S2 C32 C31 23.7(7) . . . . ?
O15 S2 C32 C33 -155.6(5) . . . . ?
O15 S2 C34 C35 138.8(6) . . . . ?
O15 S2 C34 C39 -39.7(7) . . . . ?
O16 S2 C32 C31 153.6(6) . . . . ?
O16 S2 C32 C33 -25.7(6) . . . . ?
O16 S2 C34 C35 7.7(7) . . . . ?
O16 S2 C34 C39 -170.8(6) . . . . ?
N1 C4 C11 C6 -5.7(9) . . . . ?
N1 C4 C11 C10 171.3(8) . . . . ?
N1 C5 C6 C7 -177.2(9) . . . . ?
N1 C5 C6 C11 -0.9(10) . . . . ?
N2 C20 C22 O9 38.9(10) . . . . ?
N2 C20 C22 O10 -142.0(7) . . . . ?
N3 C26 C29 C28 2.7(8) . . . . ?
N3 C26 C29 C30 -174.6(8) . . . . ?
N3 C27 C28 C29 -0.4(7) . . . . ?
N3 C27 C28 C33 176.9(6) . . . . ?
N4 C42 C44 O19 40.8(18) . . . . ?
N4 C42 C44 O20 -141.7(12) . . . . ?
C2 N1 C4 O4 1.8(13) . . . . ?
C2 N1 C4 C11 178.5(7) . . . . ?
C2 N1 C5 O3 1.1(15) . . . . ?
C2 N1 C5 C6 -176.2(8) . . . . ?
C4 N1 C2 C1 -113.8(10) . . . . ?
C4 N1 C2 C3 117.2(12) . . . . ?
C4 N1 C5 O3 174.3(10) . . . . ?
C4 N1 C5 C6 -3.0(9) . . . . ?
C5 N1 C2 C1 58.7(12) . . . . ?
C5 N1 C2 C3 -70.3(13) . . . . ?
C5 N1 C4 O4 -171.6(9) . . . . ?
C5 N1 C4 C11 5.1(9) . . . . ?
C5 C6 C7 C8 172.0(9) . . . . ?
C5 C6 C11 C4 4.2(10) . . . . ?
C5 C6 C11 C10 -173.0(8) . . . . ?
C6 C7 C8 C9 1.3(15) . . . . ?
C7 C6 C11 C4 -179.1(8) . . . . ?
C7 C6 C11 C10 3.7(14) . . . . ?
C7 C8 C9 S1 -173.6(8) . . . . ?
C7 C8 C9 C10 1.6(15) . . . . ?
C8 C9 C10 C11 -1.9(12) . . . . ?
C9 S1 C12 C13 -99.7(8) . . . . ?
C9 S1 C12 C17 82.1(9) . . . . ?
C9 C10 C11 C4 -177.5(8) . . . . ?
C9 C10 C11 C6 -0.8(12) . . . . ?
C11 C6 C7 C8 -3.9(15) . . . . ?
C12 S1 C9 C8 -112.4(9) . . . . ?
C12 S1 C9 C10 72.0(8) . . . . ?
C12 C13 C14 C15 -0.4(12) . . . . ?
C13 C12 C17 C16 -0.4(13) . . . . ?
C13 C14 C15 C16 0.1(12) . . . . ?
C13 C14 C15 C18 -179.5(7) . . . . ?
C14 C15 C16 C17 0.1(11) . . . . ?
C14 C15 C16 C19 -178.8(7) . . . . ?
C14 C15 C18 O8 -3.2(14) . . . . ?
C14 C15 C18 N2 179.5(8) . . . . ?
C15 C16 C17 C12 0.0(11) . . . . ?
C15 C16 C19 O7 177.5(8) . . . . ?
C15 C16 C19 N2 -1.4(8) . . . . ?
C16 C15 C18 O8 177.2(7) . . . . ?
C16 C15 C18 N2 -0.1(8) . . . . ?
C17 C12 C13 C14 0.6(13) . . . . ?
C17 C16 C19 O7 -1.2(13) . . . . ?
C17 C16 C19 N2 179.9(7) . . . . ?
C18 N2 C19 O7 -177.6(7) . . . . ?
C18 N2 C19 C16 1.3(8) . . . . ?
C18 N2 C20 C21 -80.0(9) . . . . ?
C18 N2 C20 C22 48.0(10) . . . . ?
C18 C15 C16 C17 179.8(7) . . . . ?
C18 C15 C16 C19 0.9(8) . . . . ?
C19 N2 C18 O8 -178.4(7) . . . . ?
C19 N2 C18 C15 -0.8(8) . . . . ?
C19 N2 C20 C21 105.7(9) . . . . ?
C19 N2 C20 C22 -126.3(8) . . . . ?
C19 C16 C17 C12 178.6(8) . . . . ?
C20 N2 C18 O8 6.7(11) . . . . ?
C20 N2 C18 C15 -175.7(6) . . . . ?
C20 N2 C19 O7 -2.8(12) . . . . ?
C20 N2 C19 C16 176.1(6) . . . . ?
C21 C20 C22 O9 163.6(8) . . . . ?
C21 C20 C22 O10 -17.3(11) . . . . ?
C24 N3 C26 O13 -5.1(11) . . . . ?
C24 N3 C26 C29 174.7(6) . . . . ?
C24 N3 C27 O14 5.3(10) . . . . ?
C24 N3 C27 C28 -175.6(6) . . . . ?
C26 N3 C24 C23 64.7(8) . . . . ?
C26 N3 C24 C25 -61.7(8) . . . . ?
C26 N3 C27 O14 -176.9(6) . . . . ?
C26 N3 C27 C28 2.2(7) . . . . ?
C26 C29 C30 C31 178.4(8) . . . . ?
C27 N3 C24 C23 -117.7(7) . . . . ?
C27 N3 C24 C25 115.9(7) . . . . ?
C27 N3 C26 O13 177.1(7) . . . . ?
C27 N3 C26 C29 -3.1(7) . . . . ?
C27 C28 C29 C26 -1.5(8) . . . . ?
C27 C28 C29 C30 176.2(7) . . . . ?
C27 C28 C33 C32 -175.9(6) . . . . ?
C28 C29 C30 C31 1.4(12) . . . . ?
C29 C28 C33 C32 1.0(9) . . . . ?
C29 C30 C31 C32 -1.2(12) . . . . ?
C30 C31 C32 S2 -178.2(6) . . . . ?
C30 C31 C32 C33 1.0(12) . . . . ?
C31 C32 C33 C28 -0.9(10) . . . . ?
C32 S2 C34 C35 -107.9(7) . . . . ?
C32 S2 C34 C39 73.6(7) . . . . ?
C33 C28 C29 C26 -179.0(6) . . . . ?
C33 C28 C29 C30 -1.3(11) . . . . ?
C34 S2 C32 C31 -90.2(7) . . . . ?
C34 S2 C32 C33 90.5(6) . . . . ?
C34 C35 C36 C37 -2.8(11) . . . . ?
C35 C34 C39 C38 -1.9(13) . . . . ?
C35 C36 C37 C38 -0.4(13) . . . . ?
C35 C36 C37 C41 -178.2(8) . . . . ?
C36 C37 C38 C39 2.4(16) . . . . ?
C36 C37 C38 C40 -174.0(10) . . . . ?
C36 C37 C41 O18 -4.5(16) . . . . ?
C36 C37 C41 N4 178.3(9) . . . . ?
C37 C38 C39 C34 -1.2(15) . . . . ?
C37 C38 C40 O17 176.8(19) . . . . ?
C37 C38 C40 N4 -7.2(15) . . . . ?
C38 C37 C41 O18 177.4(10) . . . . ?
C38 C37 C41 N4 0.2(11) . . . . ?
C39 C34 C35 C36 4.1(12) . . . . ?
C39 C38 C40 O17 1(3) . . . . ?
C39 C38 C40 N4 176.8(11) . . . . ?
C40 N4 C41 O18 177.8(11) . . . . ?
C40 N4 C41 C37 -4.8(13) . . . . ?
C40 N4 C42 C43 116.0(16) . . . . ?
C40 N4 C42 C44 -121.0(14) . . . . ?
C40 C38 C39 C34 174.4(12) . . . . ?
C41 N4 C40 O17 -176.4(16) . . . . ?
C41 N4 C40 C38 7.3(14) . . . . ?
C41 N4 C42 C43 -74.5(14) . . . . ?
C41 N4 C42 C44 48(2) . . . . ?
C41 C37 C38 C39 -179.3(9) . . . . ?
C41 C37 C38 C40 4.2(13) . . . . ?
C42 N4 C40 O17 -5(2) . . . . ?
C42 N4 C40 C38 178.2(11) . . . . ?
C42 N4 C41 O18 7.1(18) . . . . ?
C42 N4 C41 C37 -175.5(12) . . . . ?
C43 C42 C44 O19 161.9(12) . . . . ?
C43 C42 C44 O20 -20.5(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.053 0.053 0.000 407.7 51.1 ?
2 -0.053 -0.053 0.500 407.7 51.3 ?
3 -0.447 0.447 0.250 407.7 51.2 ?
4 -0.014 0.222 0.164 8.1 1.0 ?
5 0.014 0.778 0.664 8.1 1.1 ?
6 0.447 0.553 0.750 407.7 51.3 ?
7 0.222 -0.014 0.836 8.1 1.2 ?
8 0.278 0.486 0.914 8.1 1.1 ?
9 0.486 0.278 0.086 8.1 1.3 ?
10 0.514 0.722 0.586 8.1 1.4 ?
11 0.722 0.514 0.414 8.1 1.0 ?
12 0.778 0.014 0.336 8.1 1.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT058_sw3_167a_a          
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: Value not provided by XDS
;
_vrf_PLAT059_sw3_167a_a          
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: Value not provided by XDS
;
_vrf_PLAT184_sw3_167a_a          
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: Value not provided by XDS
;
_vrf_PLAT185_sw3_167a_a          
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: Value not provided by XDS
;
# start Validation Reply Form
_vrf_TYPE033_sw3_167a_a          
;
PROBLEM: _cell_measurement_theta_min is not of type numb.
RESPONSE: Value not provided by XDS
;
_vrf_TYPE034_sw3_167a_a          
;
PROBLEM: _cell_measurement_theta_max is not of type numb.
RESPONSE: Value not provided by XDS
;
_vrf_TYPE047_sw3_167a_a          
;
PROBLEM: _exptl_absorpt_correction_T_min is not of type numb.
RESPONSE: Value not provided by XDS
;
_vrf_TYPE048_sw3_167a_a          
;
PROBLEM: _exptl_absorpt_correction_T_max is not of type numb.
RESPONSE: Value not provided by XDS
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, Acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sw3_67_2
_database_code_depnum_ccdc_archive 'CCDC 2101260'
loop_
_audit_author_name
_audit_author_address
'Samuel Walker'
;Monash University
Australia
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104.25 H93.5 Cu4 N9.75 O44 S4, C2 H3 N'
_chemical_formula_sum            'C106.25 H96.50 Cu4 N10.75 O44 S4'
_chemical_formula_weight         2610.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu2 C50 H100 N4 O20 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.2290(4)
_cell_length_b                   24.2010(5)
_cell_length_c                   19.7403(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.244(3)
_cell_angle_gamma                90
_cell_volume                     6779.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15199
_cell_measurement_temperature    123.00(13)
_cell_measurement_theta_max      71.4180
_cell_measurement_theta_min      3.6530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73068
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.689
_diffrn_reflns_theta_min         3.611
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 121.00   0.50    6.50    --   47.64  33.00  39.00  172
  2  ω     95.00 167.00   0.50   26.50    --  107.75  33.00  39.00  144
  3  ω     97.00 122.00   0.50   26.50    --  107.75 125.00 -60.00   50
  4  ω    145.00 172.00   0.50   26.50    --  107.75 125.00 -60.00   54
  5  ω     95.00 125.00   0.50   26.50    --  107.75   0.00-150.00   60
  6  ω    132.00 159.00   0.50   26.50    --  107.75   0.00-150.00   54
  7  ω     68.00 121.00   0.50   26.50    --  107.75 -15.00-150.00  106
  8  ω     39.00  64.00   0.50   26.50    --  107.75 -33.00-118.00   50
  9  ω     33.00  58.00   0.50   26.50    --  107.75 -30.00 -90.00   50
 10  ω     40.00  75.00   0.50   26.50    --  107.75 -45.00 -60.00   70
 11  ω     38.00  75.00   0.50   26.50    --  107.75 -45.00  30.00   74
 12  ω     94.00 121.00   0.50   26.50    --  107.75 -61.00  60.00   54
 13  ω     84.00 124.00   0.50   26.50    --  107.75 -61.00  30.00   80
 14  ω     55.00  82.00   0.50   26.50    --  107.75 -15.00  60.00   54
 15  ω     45.00  72.00   0.50   26.50    --  107.75 -61.00  60.00   54
 16  ω     49.00  76.00   0.50   26.50    --  107.75 -61.00  30.00   54
 17  ω     34.00  66.00   0.50   26.50    --  107.75 -30.00  60.00   64
 18  ω     36.00  66.00   0.50   26.50    --  107.75 -30.00  90.00   60
 19  ω     42.00  71.00   0.50   26.50    --  107.75 -45.00  60.00   58
 20  ω     33.00  65.00   0.50   26.50    --  107.75 -30.00 120.00   64
 21  ω     34.00  64.00   0.50   26.50    --  107.75 -30.00 150.00   60
 22  ω     35.00 106.00   0.50   26.50    --  107.75 -94.00 150.00  142
 23  ω     39.00  84.00   0.50   26.50    --  107.75 -94.00  60.00   90
 24  ω     34.00  66.00   0.50   26.50    --  107.75 -30.00  30.00   64
 25  ω     35.00  87.00   0.50    6.50    --   47.64-125.00 120.00  104
 26  ω    -26.00  62.00   0.50    6.50    --   47.64 -33.00-118.00  176
 27  ω     34.00  65.00   0.50   26.50    --  107.75 -15.00-150.00   62
 28  ω     34.00  59.00   0.50   26.50    --  107.75 -30.00-150.00   50
 29  ω     41.00  89.00   0.50   26.50    --  107.75   0.00-150.00   96
 30  ω     35.00  94.00   0.50   26.50    --  107.75 -94.00-180.00  118
 31  ω    -61.00  26.00   0.50    6.50    --  -47.64  33.00  39.00  174
 32  ω    -69.00 -12.00   0.50   26.50    --  -86.25  33.00  39.00  114
 33  ω    -77.00 -25.00   0.50    6.50    --  -47.64 125.00   0.00  104
 34  ω   -121.00 -34.00   0.50    6.50    --  -47.64 -33.00-118.00  174
 35  ω   -120.00 -77.00   0.50    6.50    --  -47.64-125.00 -60.00   86
 36  ω   -120.00 -92.00   0.50    6.50    --  -47.64-125.00  60.00   56
 37  ω   -160.00 -98.00   0.50   26.50    --  -86.25 -33.00-118.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0628200000
_diffrn_orient_matrix_UB_12      -0.0208563000
_diffrn_orient_matrix_UB_13      0.0617693000
_diffrn_orient_matrix_UB_21      0.0884803000
_diffrn_orient_matrix_UB_22      0.0172544000
_diffrn_orient_matrix_UB_23      -0.0352208000
_diffrn_orient_matrix_UB_31      -0.0036996000
_diffrn_orient_matrix_UB_32      0.0575624000
_diffrn_orient_matrix_UB_33      0.0328270000
_diffrn_oxdiff_digest_frames     
;
01c608e5a77a0925456fa5a5fef28fc53000026ca5b
;
_diffrn_oxdiff_digest_hkl        
;
01fccf5fff21343e1c5a9ffe36792a96546d95
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8769
_reflns_number_total             14158
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         14158
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.1138
_refine_ls_restrained_S_all      1.301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3277
_refine_ls_wR_factor_ref         0.3567
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6C-C55C
 1.5 with sigma of 0.02
 C53A-C54A
 1.5 with sigma of 0.02
 N6C-C56C
 1.5 with sigma of 0.02
 N6B-C55B
 1.5 with sigma of 0.02
 C53C-N6C
 1.3 with sigma of 0.02
 C55A-N6A
 1.5 with sigma of 0.02
 N6A-C53A
 1.3 with sigma of 0.02
 C56A-N6A
 1.5 with sigma of 0.02
 C53A-O22
 1.3 with sigma of 0.02
 C54C-C53C
 1.5 with sigma of 0.02
 N6B-C56B
 1.5 with sigma of 0.02
 N6B-C53B
 1.3 with sigma of 0.02
 C54B-C53B
 1.5 with sigma of 0.02
 N5-C52
 1.5 with sigma of 0.02
 N5-C51 = N5-C52
 1.45 with sigma of 0.02
 C49B-O21
 1.5 with sigma of 0.02
 C53B-C55B
 2.5 with sigma of 0.04
 C55B-O22
 2.8 with sigma of 0.04
 C55B-C56B
 2.5 with sigma of 0.04
 C56C-C53C
 2.5 with sigma of 0.04
 C55C-O22
 2.8 with sigma of 0.04
 C55C-C53C
 2.5 with sigma of 0.04
 C55C-C56C
 2.6 with sigma of 0.04
 C55A-C53A
 2.5 with sigma of 0.04
 C55A-C56A
 2.5 with sigma of 0.04
 C56A-C53A
 2.5 with sigma of 0.04
 C56A-C54A
 2.7 with sigma of 0.04
 C54C-C56C
 2.7 with sigma of 0.04
 C54B-C56B
 2.7 with sigma of 0.04
 C53B-C56B
 2.5 with sigma of 0.04
 C52-C50
 2.7 with sigma of 0.04
 C51-C52
 2.5 with sigma of 0.04
 N5-C50
 2.2 with sigma of 0.04
3. Restrained planarity
 O21, N5, C50, C51, C52
 with sigma of 0.1
4. Others
 Sof(S2A)=Sof(O15A)=Sof(O16A)=1-FVAR(1)
 Sof(S2B)=Sof(O15B)=Sof(O16B)=FVAR(1)
 Fixed Sof: N5(0.375) N6C(0.125) C50(0.375) H50A(0.375) H50B(0.375)
 H50C(0.375) C51(0.375) H51A(0.375) H51B(0.375) H51C(0.375) C52(0.375)
 H52A(0.375) H52B(0.375) H52C(0.375) C53C(0.125) C54C(0.125) C55C(0.125)
 C56C(0.125) N6A(0.25) C49B(0.625) C53A(0.25) C54A(0.25) C55A(0.25) H55A(0.25)
 H55B(0.25) H55C(0.25) C56A(0.25) H56A(0.25) H56B(0.25) H56C(0.25) N6B(0.125)
 C53B(0.125) C54B(0.125) C55B(0.125) C56B(0.125) N7(0.5) C57(0.5) C58(0.5)
 H58A(0.5) H58B(0.5) H58C(0.5) C49A(0.375)
 Fixed Uiso: N6A(0.12) C53A(0.2) C54A(0.12)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C14(H14), C15(H15), C18(H18), C33(H33), C34(H34),
 C36(H36), C38(H38), C39(H39), C42(H42)
5.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C55A(H55A,H55B,H55C), C56A(H56A,H56B,H56C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.07113(5) 0.24991(2) 0.48615(4) 0.0683(3) Uani 1 1 d . . . . .
Cu2 Cu 0.01862(5) 0.24875(2) 0.60789(4) 0.0662(3) Uani 1 1 d . . . . .
S1 S -0.60817(13) 0.01893(8) 0.37175(10) 0.1069(6) Uani 1 1 d . . . . .
O1 O -0.5070(3) 0.18415(16) 0.0256(2) 0.0908(11) Uani 1 1 d . . . . .
O2 O -0.6013(3) 0.19485(17) -0.0700(2) 0.0949(12) Uani 1 1 d . . . . .
O3 O -0.6744(4) 0.1945(2) 0.0999(3) 0.136(2) Uani 1 1 d . . . . .
O4 O -0.5773(5) 0.01553(18) 0.0860(3) 0.1271(18) Uani 1 1 d . . . . .
O5 O -0.6036(4) -0.03762(19) 0.3492(3) 0.1204(17) Uani 1 1 d . . . . .
O6 O -0.6817(3) 0.0353(3) 0.4126(3) 0.1277(18) Uani 1 1 d . . . . .
O7 O -0.1648(3) 0.08034(16) 0.5110(3) 0.1032(13) Uani 1 1 d . . . . .
O8 O -0.4384(3) 0.1546(2) 0.5839(3) 0.1092(13) Uani 1 1 d . . . . .
O9 O -0.0716(3) 0.18971(15) 0.6213(2) 0.0874(10) Uani 1 1 d . . . . .
O10 O -0.1638(3) 0.20332(13) 0.52627(19) 0.0788(9) Uani 1 1 d . . . . .
O11 O -0.0797(3) 0.30212(16) 0.62347(18) 0.0869(11) Uani 1 1 d . . . . .
O12 O -0.1388(2) 0.31509(12) 0.51766(16) 0.0674(8) Uani 1 1 d . . . . .
O13 O -0.3492(3) 0.31539(16) 0.5608(2) 0.0976(12) Uani 1 1 d . . . . .
O14 O -0.2080(4) 0.48022(18) 0.5178(3) 0.151(3) Uani 1 1 d . . . . .
O17 O -0.7517(3) 0.38399(18) 0.1488(2) 0.0945(11) Uani 1 1 d . . . . .
O18 O -0.5005(5) 0.4163(2) 0.0236(3) 0.1279(18) Uani 1 1 d . . . . .
O19 O -0.5950(3) 0.30808(16) -0.07187(18) 0.0897(11) Uani 1 1 d . . . . .
O20 O -0.5353(3) 0.29818(16) 0.03527(17) 0.0783(9) Uani 1 1 d . . . . .
O21 O 0.0844(3) 0.24851(15) 0.7102(2) 0.0861(11) Uani 1 1 d D . . . .
O22 O -0.1380(5) 0.2533(2) 0.3842(3) 0.130(2) Uani 1 1 d D . . . .
N1 N -0.6222(4) 0.1075(2) 0.0726(3) 0.1024(16) Uani 1 1 d . . . . .
N2 N -0.2871(3) 0.12432(18) 0.5625(3) 0.0844(12) Uani 1 1 d . . . . .
N3 N -0.2586(3) 0.39443(15) 0.5538(2) 0.0711(10) Uani 1 1 d . . . . .
N4 N -0.6341(3) 0.38731(19) 0.0740(2) 0.0794(11) Uani 1 1 d . . . . .
C1 C -0.5761(4) 0.1710(3) -0.0143(4) 0.0945(18) Uani 1 1 d . . . . .
C2 C -0.6283(5) 0.1163(3) -0.0023(4) 0.109(2) Uani 1 1 d . . . . .
C3 C -0.5766(6) 0.0725(3) -0.0380(4) 0.119(2) Uani 1 1 d . . . . .
H3A H -0.577150 0.081256 -0.085463 0.179 Uiso 1 1 calc GR . . . .
H3B H -0.606824 0.037436 -0.032587 0.179 Uiso 1 1 calc GR . . . .
H3C H -0.512656 0.070563 -0.018891 0.179 Uiso 1 1 calc GR . . . .
C4 C -0.7324(6) 0.1190(4) -0.0292(5) 0.139(3) Uani 1 1 d . . . . .
H4A H -0.737597 0.138612 -0.071612 0.209 Uiso 1 1 calc GR . . . .
H4B H -0.768013 0.137921 0.003107 0.209 Uiso 1 1 calc GR . . . .
H4C H -0.756430 0.082222 -0.035954 0.209 Uiso 1 1 calc GR . . . .
C6 C -0.6000(5) 0.0588(3) 0.1097(4) 0.102(2) Uani 1 1 d . . . . .
C7 C -0.6093(4) 0.0710(2) 0.1812(4) 0.0929(17) Uani 1 1 d . . . . .
C8 C -0.6301(5) 0.1267(3) 0.1868(4) 0.108(2) Uani 1 1 d . . . . .
C9 C -0.6414(6) 0.1508(3) 0.2504(5) 0.124(3) Uani 1 1 d . . . . .
H9 H -0.655035 0.188228 0.254337 0.148 Uiso 1 1 calc R . . . .
C10 C -0.6317(6) 0.1173(3) 0.3063(4) 0.115(2) Uani 1 1 d . . . . .
H10 H -0.637931 0.131751 0.349330 0.138 Uiso 1 1 calc R . . . .
C11 C -0.6121(5) 0.0606(3) 0.2981(4) 0.1014(19) Uani 1 1 d . . . . .
C12 C -0.6006(4) 0.0372(3) 0.2364(4) 0.0938(17) Uani 1 1 d . . . . .
H12 H -0.587397 -0.000250 0.232215 0.113 Uiso 1 1 calc R . . . .
C13 C -0.4988(5) 0.0370(3) 0.4141(4) 0.0983(18) Uani 1 1 d . . . . .
C14 C -0.4171(6) 0.0136(3) 0.3921(4) 0.105(2) Uani 1 1 d . . . . .
H14 H -0.421645 -0.012686 0.357668 0.126 Uiso 1 1 calc R . . . .
C15 C -0.3290(5) 0.0288(2) 0.4206(4) 0.0998(18) Uani 1 1 d . . . . .
H15 H -0.273642 0.015165 0.404813 0.120 Uiso 1 1 calc R . . . .
C16 C -0.3288(4) 0.0655(2) 0.4738(3) 0.0891(16) Uani 1 1 d . . . . .
C17 C -0.4093(5) 0.0892(2) 0.4950(3) 0.0896(16) Uani 1 1 d . . . . .
C18 C -0.4986(5) 0.0762(2) 0.4667(3) 0.0930(16) Uani 1 1 d . . . . .
H18 H -0.553226 0.092052 0.481045 0.112 Uiso 1 1 calc R . . . .
C19 C -0.3829(5) 0.1273(2) 0.5526(4) 0.0923(16) Uani 1 1 d . . . . .
C20 C -0.2477(5) 0.0888(2) 0.5153(4) 0.0904(16) Uani 1 1 d . . . . .
C21 C -0.2237(4) 0.1504(2) 0.6161(3) 0.0859(15) Uani 1 1 d . . . . .
C22 C -0.1817(5) 0.1049(3) 0.6634(4) 0.110(2) Uani 1 1 d . . . . .
H22A H -0.231555 0.082520 0.678796 0.164 Uiso 1 1 calc GR . . . .
H22B H -0.147136 0.121490 0.701784 0.164 Uiso 1 1 calc GR . . . .
H22C H -0.140044 0.082244 0.639188 0.164 Uiso 1 1 calc GR . . . .
C23 C -0.2734(5) 0.1949(3) 0.6545(3) 0.0971(18) Uani 1 1 d . . . . .
H23A H -0.298549 0.222423 0.623165 0.146 Uiso 1 1 calc GR . . . .
H23B H -0.229295 0.211840 0.687358 0.146 Uiso 1 1 calc GR . . . .
H23C H -0.323823 0.178558 0.677357 0.146 Uiso 1 1 calc GR . . . .
C24 C -0.1450(4) 0.18239(19) 0.5842(3) 0.0771(13) Uani 1 1 d . . . . .
C25 C -0.1303(4) 0.32616(18) 0.5780(3) 0.0724(12) Uani 1 1 d . . . . .
C26 C -0.1822(4) 0.37741(19) 0.6048(2) 0.0724(12) Uani 1 1 d . . . . .
C27 C -0.2256(5) 0.3649(3) 0.6715(3) 0.0934(17) Uani 1 1 d . . . . .
H27A H -0.274043 0.391451 0.678537 0.140 Uiso 1 1 calc GR . . . .
H27B H -0.177659 0.366980 0.708303 0.140 Uiso 1 1 calc GR . . . .
H27C H -0.252261 0.328477 0.669643 0.140 Uiso 1 1 calc GR . . . .
C28 C -0.1082(5) 0.4213(2) 0.6168(3) 0.0876(16) Uani 1 1 d . . . . .
H28A H -0.078983 0.428280 0.575313 0.131 Uiso 1 1 calc GR . . . .
H28B H -0.061444 0.408994 0.651006 0.131 Uiso 1 1 calc GR . . . .
H28C H -0.136905 0.454621 0.631639 0.131 Uiso 1 1 calc GR . . . .
C29 C -0.3362(4) 0.3620(2) 0.5391(3) 0.0754(12) Uani 1 1 d . . . . .
C30 C -0.2627(4) 0.4444(2) 0.5167(3) 0.0917(17) Uani 1 1 d . . . . .
C31 C -0.3566(4) 0.44171(19) 0.4764(3) 0.0811(14) Uani 1 1 d . . . . .
C32 C -0.3992(4) 0.3935(2) 0.4899(3) 0.0781(13) Uani 1 1 d . . . . .
C33 C -0.4879(5) 0.3799(3) 0.4609(3) 0.0971(17) Uani 1 1 d . . . . .
H33 H -0.515620 0.346071 0.469608 0.116 Uiso 1 1 calc R . . . .
C34 C -0.5327(5) 0.4176(3) 0.4195(3) 0.0994(19) Uani 1 1 d . . . . .
H34 H -0.593765 0.410962 0.401287 0.119 Uiso 1 1 calc R . . . .
C35 C -0.4860(5) 0.4677(2) 0.4038(3) 0.0904(17) Uani 1 1 d . . . . .
C36 C -0.3972(5) 0.4805(2) 0.4315(3) 0.101(2) Uani 1 1 d . . . . .
H36 H -0.366498 0.512991 0.420868 0.121 Uiso 1 1 calc R . . . .
C37 C -0.5390(5) 0.4854(2) 0.2657(3) 0.0863(15) Uani 1 1 d . . . . .
C38 C -0.4637(5) 0.4954(3) 0.2314(5) 0.118(3) Uani 1 1 d . . . . .
H38 H -0.414737 0.516780 0.251207 0.142 Uiso 1 1 calc R . . . .
C39 C -0.4569(5) 0.4737(3) 0.1650(5) 0.119(2) Uani 1 1 d . . . . .
H39 H -0.404598 0.480359 0.140630 0.143 Uiso 1 1 calc R . . . .
C40 C -0.5308(4) 0.4428(2) 0.1389(3) 0.0878(15) Uani 1 1 d . . . . .
C41 C -0.6061(4) 0.43266(19) 0.1751(2) 0.0701(11) Uani 1 1 d . . . . .
C42 C -0.6130(4) 0.45377(19) 0.2396(3) 0.0734(12) Uani 1 1 d . . . . .
H42 H -0.665144 0.446865 0.264043 0.088 Uiso 1 1 calc R . . . .
C43 C -0.6753(4) 0.3978(2) 0.1337(3) 0.0723(12) Uani 1 1 d . . . . .
C44 C -0.5500(5) 0.4149(3) 0.0714(3) 0.0956(17) Uani 1 1 d . . . . .
C45 C -0.6749(5) 0.3527(3) 0.0151(3) 0.0953(18) Uani 1 1 d . . . . .
C46 C -0.7451(5) 0.3100(3) 0.0378(4) 0.111(2) Uani 1 1 d . . . . .
H46A H -0.716684 0.289240 0.075401 0.166 Uiso 1 1 calc GR . . . .
H46B H -0.762450 0.285370 0.000835 0.166 Uiso 1 1 calc GR . . . .
H46C H -0.800326 0.328470 0.051479 0.166 Uiso 1 1 calc GR . . . .
C47 C -0.7136(8) 0.3916(4) -0.0390(4) 0.144(4) Uani 1 1 d . . . . .
H47A H -0.763720 0.412925 -0.022172 0.215 Uiso 1 1 calc GR . . . .
H47B H -0.737252 0.370895 -0.078115 0.215 Uiso 1 1 calc GR . . . .
H47C H -0.664448 0.415959 -0.051526 0.215 Uiso 1 1 calc GR . . . .
C48 C -0.5919(4) 0.3172(2) -0.0091(3) 0.0807(14) Uani 1 1 d . . . . .
S2B S -0.5561(12) 0.5118(4) 0.3539(8) 0.081(3) Uani 0.57(5) 1 d . . P A 1
O15B O -0.6533(16) 0.5123(6) 0.3663(10) 0.089(5) Uani 0.57(5) 1 d . . P A 1
O16B O -0.511(2) 0.5641(4) 0.3597(12) 0.099(6) Uani 0.57(5) 1 d . . P A 1
N5 N 0.1091(8) 0.2505(4) 0.8244(5) 0.073(3) Uiso 0.375 1 d D . P B 1
N6C N -0.1464(18) 0.3297(10) 0.3088(11) 0.062(6) Uiso 0.125 1 d D . P C 1
C50 C -0.0410(11) 0.2713(7) 0.7782(8) 0.093(4) Uiso 0.375 1 d D . P B 1
H50A H -0.056246 0.253416 0.819379 0.140 Uiso 0.375 1 calc GR . P B 1
H50B H -0.082914 0.258588 0.741152 0.140 Uiso 0.375 1 calc GR . P B 1
H50C H -0.047563 0.310580 0.783014 0.140 Uiso 0.375 1 calc GR . P B 1
C51 C 0.2100(12) 0.2370(8) 0.8261(13) 0.129(7) Uiso 0.375 1 d D . P B 1
H51A H 0.228414 0.217387 0.867213 0.193 Uiso 0.375 1 calc GR . P B 1
H51B H 0.245880 0.270555 0.824552 0.193 Uiso 0.375 1 calc GR . P B 1
H51C H 0.221664 0.214415 0.787670 0.193 Uiso 0.375 1 calc GR . P B 1
C52 C 0.0747(10) 0.2611(6) 0.8917(6) 0.084(4) Uiso 0.375 1 d D . P B 1
H52A H 0.042266 0.295923 0.891063 0.126 Uiso 0.375 1 calc GR . P B 1
H52B H 0.127181 0.262249 0.925199 0.126 Uiso 0.375 1 calc GR . P B 1
H52C H 0.032347 0.232186 0.902784 0.126 Uiso 0.375 1 calc GR . P B 1
C53C C -0.1004(19) 0.2846(9) 0.3329(13) 0.049(6) Uiso 0.125 1 d D . P C 1
C54C C -0.014(3) 0.271(2) 0.298(3) 0.093(14) Uiso 0.125 1 d D . P C 1
C55C C -0.1949(18) 0.3567(9) 0.3715(13) 0.046(6) Uiso 0.125 1 d D . P C 1
C56C C -0.124(3) 0.3558(14) 0.2446(13) 0.069(9) Uiso 0.125 1 d D . P C 1
S2A S -0.5284(18) 0.5209(8) 0.3362(11) 0.091(3) Uani 0.43(5) 1 d . . P A 2
O15A O -0.619(2) 0.5231(14) 0.3512(13) 0.115(8) Uani 0.43(5) 1 d . . P A 2
O16A O -0.465(2) 0.5675(6) 0.3370(11) 0.086(6) Uani 0.43(5) 1 d . . P A 2
N6A N -0.1314(19) 0.1683(8) 0.3134(10) 0.120 Uiso 0.25 1 d D . P C 2
C0AA C 0.056(3) 0.2589(14) 0.7795(12) 0.228(15) Uiso 0.625 1 d D . P D 2
C53A C -0.128(4) 0.2195(10) 0.3327(17) 0.200 Uiso 0.25 1 d D . P C 2
C54A C -0.065(3) 0.2474(11) 0.2866(18) 0.120 Uiso 0.25 1 d D . P C 2
C55A C -0.1384(13) 0.1220(7) 0.3586(8) 0.064(4) Uiso 0.25 1 d D . P C 2
H55A H -0.197855 0.123274 0.378606 0.097 Uiso 0.25 1 calc GR . P C 2
H55B H -0.088151 0.123683 0.393826 0.097 Uiso 0.25 1 calc GR . P C 2
H55C H -0.133845 0.088237 0.333601 0.097 Uiso 0.25 1 calc GR . P C 2
C56A C -0.115(2) 0.1400(10) 0.2461(11) 0.111(8) Uiso 0.25 1 d D . P C 2
H56A H -0.048397 0.139248 0.240022 0.166 Uiso 0.25 1 calc GR . P C 2
H56B H -0.146831 0.160107 0.209351 0.166 Uiso 0.25 1 calc GR . P C 2
H56C H -0.138466 0.102895 0.246553 0.166 Uiso 0.25 1 calc GR . P C 2
N6B N -0.078(2) 0.3038(18) 0.2955(19) 0.120(15) Uiso 0.125 1 d D . P C 3
C5 C -0.6453(5) 0.1493(3) 0.1183(5) 0.118(3) Uani 1 1 d . . . E 3
C53B C -0.141(2) 0.2989(12) 0.3403(15) 0.058(7) Uiso 0.125 1 d D . P C 3
C54B C -0.205(3) 0.3486(17) 0.341(3) 0.093(13) Uiso 0.125 1 d D . P C 3
C55B C 0.020(3) 0.280(3) 0.310(4) 0.15(3) Uiso 0.125 1 d D . P C 3
C56B C -0.080(2) 0.3461(13) 0.2407(14) 0.058(7) Uiso 0.125 1 d D . P C 3
N7 N -0.5451(14) 0.2206(7) 0.4189(10) 0.161(6) Uani 0.5 1 d . . P F 1
C57 C -0.4614(13) 0.2270(5) 0.4187(8) 0.106(4) Uani 0.5 1 d . . P F 1
C58 C -0.3585(10) 0.2275(5) 0.4268(7) 0.098(3) Uani 0.5 1 d . . P F 1
H58A H -0.334026 0.200856 0.396650 0.147 Uiso 0.5 1 calc GR . P F 1
H58B H -0.338109 0.218232 0.472881 0.147 Uiso 0.5 1 calc GR . P F 1
H58C H -0.335866 0.263585 0.416321 0.147 Uiso 0.5 1 calc GR . P F 1
C49A C 0.0621(8) 0.2574(4) 0.7638(6) 0.046(2) Uiso 0.375 1 d . . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.6367(10) . ?
Cu1 O1 1.965(4) 2_455 ?
Cu1 O10 1.947(4) . ?
Cu1 O12 1.972(3) . ?
Cu1 O20 1.983(3) 2_455 ?
Cu1 O22 2.163(5) . ?
Cu2 O2 1.943(4) 2_455 ?
Cu2 O9 1.952(4) . ?
Cu2 O11 1.945(3) . ?
Cu2 O19 1.965(4) 2_455 ?
Cu2 O21 2.162(4) . ?
S1 O5 1.442(6) . ?
S1 O6 1.424(6) . ?
S1 C11 1.766(7) . ?
S1 C13 1.766(7) . ?
O1 C1 1.254(7) . ?
O2 C1 1.270(7) . ?
O3 C5 1.215(8) . ?
O4 C6 1.200(9) . ?
O7 C20 1.207(7) . ?
O8 C19 1.230(8) . ?
O9 C24 1.243(6) . ?
O10 C24 1.261(6) . ?
O11 C25 1.251(6) . ?
O12 C25 1.219(6) . ?
O13 C29 1.225(6) . ?
O14 C30 1.165(7) . ?
O17 C43 1.197(6) . ?
O18 C44 1.219(8) . ?
O19 C48 1.256(6) . ?
O20 C48 1.234(6) . ?
O21 C0AA 1.478(18) . ?
O21 C49A 1.147(13) . ?
O22 C53C 1.40(3) . ?
O22 C53A 1.320(17) . ?
O22 C53B 1.40(3) . ?
N1 C2 1.490(9) . ?
N1 C6 1.412(7) . ?
N1 C5 1.410(11) . ?
N2 C19 1.365(8) . ?
N2 C20 1.413(9) . ?
N2 C21 1.479(7) . ?
N3 C26 1.484(6) . ?
N3 C29 1.368(7) . ?
N3 C30 1.412(6) . ?
N4 C43 1.377(7) . ?
N4 C44 1.374(9) . ?
N4 C45 1.514(7) . ?
C1 C2 1.545(9) . ?
C2 C3 1.498(12) . ?
C2 C4 1.536(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 C7 1.459(10) . ?
C7 C8 1.387(9) . ?
C7 C12 1.360(8) . ?
C8 C9 1.404(11) . ?
C8 C5 1.459(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.412(10) . ?
C11 C12 1.365(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(11) . ?
C13 C18 1.406(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(9) . ?
C16 C17 1.374(9) . ?
C16 C20 1.478(9) . ?
C17 C18 1.386(9) . ?
C17 C19 1.490(9) . ?
C18 H18 0.9300 . ?
C21 C22 1.537(8) . ?
C21 C23 1.522(9) . ?
C21 C24 1.534(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.556(7) . ?
C26 C27 1.525(8) . ?
C26 C28 1.502(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C32 1.484(7) . ?
C30 C31 1.504(8) . ?
C31 C32 1.351(8) . ?
C31 C36 1.388(7) . ?
C32 C33 1.386(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.354(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.426(10) . ?
C35 C36 1.375(9) . ?
C35 S2B 1.721(10) . ?
C35 S2A 1.92(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.331(11) . ?
C37 C42 1.372(8) . ?
C37 S2B 1.887(16) . ?
C37 S2A 1.633(14) . ?
C38 H38 0.9300 . ?
C38 C39 1.422(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.360(9) . ?
C40 C41 1.355(8) . ?
C40 C44 1.501(9) . ?
C41 C42 1.381(7) . ?
C41 C43 1.493(7) . ?
C42 H42 0.9300 . ?
C45 C46 1.528(11) . ?
C45 C47 1.498(10) . ?
C45 C48 1.564(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
S2B O15B 1.423(14) . ?
S2B O16B 1.418(15) . ?
N5 C51 1.471(16) . ?
N5 C52 1.472(12) . ?
N5 C49A 1.337(17) . ?
N6C C53C 1.342(18) . ?
N6C C55C 1.601(17) . ?
N6C C56C 1.473(17) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C49A 1.55(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53C C54C 1.49(2) . ?
S2A O15A 1.349(18) . ?
S2A O16A 1.44(2) . ?
N6A C53A 1.295(17) . ?
N6A C55A 1.441(17) . ?
N6A C56A 1.530(17) . ?
C53A C54A 1.483(19) . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9600 . ?
C55A H55C 0.9600 . ?
C56A H56A 0.9600 . ?
C56A H56B 0.9600 . ?
C56A H56C 0.9600 . ?
N6B C53B 1.312(18) . ?
N6B C55B 1.517(19) . ?
N6B C56B 1.488(19) . ?
C53B C54B 1.51(2) . ?
N7 C57 1.20(2) . ?
C57 C58 1.46(2) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu2 81.88(12) 2_455 . ?
O1 Cu1 O12 168.11(16) 2_455 . ?
O1 Cu1 O20 90.22(17) 2_455 2_455 ?
O1 Cu1 O22 97.7(2) 2_455 . ?
O10 Cu1 Cu2 85.43(11) . . ?
O10 Cu1 O1 89.17(17) . 2_455 ?
O10 Cu1 O12 88.50(14) . . ?
O10 Cu1 O20 168.17(15) . 2_455 ?
O10 Cu1 O22 97.8(2) . . ?
O12 Cu1 Cu2 86.32(9) . . ?
O12 Cu1 O20 89.67(15) . 2_455 ?
O12 Cu1 O22 94.15(19) . . ?
O20 Cu1 Cu2 82.79(10) 2_455 . ?
O20 Cu1 O22 94.0(2) 2_455 . ?
O22 Cu1 Cu2 176.75(19) . . ?
O2 Cu2 Cu1 85.58(13) 2_455 . ?
O2 Cu2 O9 89.1(2) 2_455 . ?
O2 Cu2 O11 165.88(17) 2_455 . ?
O2 Cu2 O19 89.1(2) 2_455 2_455 ?
O2 Cu2 O21 97.18(17) 2_455 . ?
O9 Cu2 Cu1 81.51(12) . . ?
O9 Cu2 O19 166.10(16) . 2_455 ?
O9 Cu2 O21 96.58(16) . . ?
O11 Cu2 Cu1 80.31(11) . . ?
O11 Cu2 O9 88.7(2) . . ?
O11 Cu2 O19 89.7(2) . 2_455 ?
O11 Cu2 O21 96.92(15) . . ?
O19 Cu2 Cu1 84.61(11) 2_455 . ?
O19 Cu2 O21 97.32(16) 2_455 . ?
O21 Cu2 Cu1 176.64(12) . . ?
O5 S1 C11 106.7(3) . . ?
O5 S1 C13 108.8(4) . . ?
O6 S1 O5 119.4(3) . . ?
O6 S1 C11 109.1(4) . . ?
O6 S1 C13 108.8(4) . . ?
C13 S1 C11 102.8(3) . . ?
C1 O1 Cu1 123.7(3) . 2_455 ?
C1 O2 Cu2 119.8(4) . 2_455 ?
C24 O9 Cu2 123.8(3) . . ?
C24 O10 Cu1 119.7(3) . . ?
C25 O11 Cu2 125.3(3) . . ?
C25 O12 Cu1 118.0(3) . . ?
C48 O19 Cu2 120.4(3) . 2_455 ?
C48 O20 Cu1 122.5(3) . 2_455 ?
C0AA O21 Cu2 137.3(16) . . ?
C49A O21 Cu2 137.0(6) . . ?
C53C O22 Cu1 121.8(12) . . ?
C53A O22 Cu1 129(2) . . ?
C53B O22 Cu1 126.6(14) . . ?
C6 N1 C2 128.9(7) . . ?
C5 N1 C2 122.2(5) . . ?
C5 N1 C6 108.8(6) . . ?
C19 N2 C20 112.2(5) . . ?
C19 N2 C21 129.0(5) . . ?
C20 N2 C21 118.7(5) . . ?
C29 N3 C26 121.6(4) . . ?
C29 N3 C30 112.3(4) . . ?
C30 N3 C26 126.1(4) . . ?
C43 N4 C45 126.6(5) . . ?
C44 N4 C43 111.7(5) . . ?
C44 N4 C45 121.7(5) . . ?
O1 C1 O2 126.0(5) . . ?
O1 C1 C2 118.9(5) . . ?
O2 C1 C2 114.4(5) . . ?
N1 C2 C1 106.4(6) . . ?
N1 C2 C3 111.8(6) . . ?
N1 C2 C4 109.5(7) . . ?
C3 C2 C1 106.0(6) . . ?
C3 C2 C4 111.2(7) . . ?
C4 C2 C1 111.9(6) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C6 N1 125.7(8) . . ?
O4 C6 C7 126.9(6) . . ?
N1 C6 C7 107.4(6) . . ?
C8 C7 C6 108.0(6) . . ?
C12 C7 C6 130.1(6) . . ?
C12 C7 C8 121.9(7) . . ?
C7 C8 C9 120.9(6) . . ?
C7 C8 C5 108.0(7) . . ?
C9 C8 C5 130.8(7) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.5(7) . . ?
C10 C9 H9 121.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(8) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 S1 117.1(6) . . ?
C12 C11 S1 119.9(5) . . ?
C12 C11 C10 122.9(6) . . ?
C7 C12 C11 117.1(6) . . ?
C7 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C14 C13 S1 118.6(6) . . ?
C14 C13 C18 123.2(6) . . ?
C18 C13 S1 118.1(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(7) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 122.2 . . ?
C16 C15 C14 115.7(7) . . ?
C16 C15 H15 122.2 . . ?
C15 C16 C17 123.3(6) . . ?
C15 C16 C20 128.9(6) . . ?
C17 C16 C20 107.7(6) . . ?
C16 C17 C18 122.8(6) . . ?
C16 C17 C19 108.8(6) . . ?
C18 C17 C19 128.3(7) . . ?
C13 C18 H18 123.1 . . ?
C17 C18 C13 113.8(6) . . ?
C17 C18 H18 123.1 . . ?
O8 C19 N2 128.9(6) . . ?
O8 C19 C17 125.5(6) . . ?
N2 C19 C17 105.6(6) . . ?
O7 C20 N2 125.9(6) . . ?
O7 C20 C16 128.6(6) . . ?
N2 C20 C16 105.5(5) . . ?
N2 C21 C22 108.5(5) . . ?
N2 C21 C23 112.2(5) . . ?
N2 C21 C24 110.3(5) . . ?
C23 C21 C22 112.2(6) . . ?
C23 C21 C24 103.2(4) . . ?
C24 C21 C22 110.4(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O9 C24 O10 126.2(5) . . ?
O9 C24 C21 115.9(5) . . ?
O10 C24 C21 117.5(5) . . ?
O11 C25 C26 113.0(4) . . ?
O12 C25 O11 127.5(4) . . ?
O12 C25 C26 119.5(4) . . ?
N3 C26 C25 109.5(4) . . ?
N3 C26 C27 108.5(4) . . ?
N3 C26 C28 112.4(4) . . ?
C27 C26 C25 111.6(4) . . ?
C28 C26 C25 105.8(4) . . ?
C28 C26 C27 109.1(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O13 C29 N3 126.5(5) . . ?
O13 C29 C32 127.0(5) . . ?
N3 C29 C32 106.4(4) . . ?
O14 C30 N3 128.7(5) . . ?
O14 C30 C31 127.4(5) . . ?
N3 C30 C31 103.9(4) . . ?
C32 C31 C30 109.0(4) . . ?
C32 C31 C36 122.6(5) . . ?
C36 C31 C30 128.3(5) . . ?
C31 C32 C29 108.3(5) . . ?
C31 C32 C33 122.1(5) . . ?
C33 C32 C29 129.5(5) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 C32 117.5(6) . . ?
C34 C33 H33 121.2 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(6) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 S2B 113.1(8) . . ?
C34 C35 S2A 126.4(9) . . ?
C36 C35 C34 122.4(5) . . ?
C36 C35 S2B 124.3(7) . . ?
C36 C35 S2A 110.9(10) . . ?
C31 C36 H36 122.4 . . ?
C35 C36 C31 115.3(6) . . ?
C35 C36 H36 122.4 . . ?
C38 C37 C42 122.3(6) . . ?
C38 C37 S2B 124.9(8) . . ?
C38 C37 S2A 108.2(13) . . ?
C42 C37 S2B 112.8(8) . . ?
C42 C37 S2A 129.3(13) . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 120.9(6) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 121.6 . . ?
C40 C39 C38 116.7(7) . . ?
C40 C39 H39 121.6 . . ?
C39 C40 C44 132.0(7) . . ?
C41 C40 C39 121.2(6) . . ?
C41 C40 C44 106.8(5) . . ?
C40 C41 C42 122.2(5) . . ?
C40 C41 C43 109.1(5) . . ?
C42 C41 C43 128.7(5) . . ?
C37 C42 C41 116.6(6) . . ?
C37 C42 H42 121.7 . . ?
C41 C42 H42 121.7 . . ?
O17 C43 N4 127.8(5) . . ?
O17 C43 C41 126.6(5) . . ?
N4 C43 C41 105.5(5) . . ?
O18 C44 N4 126.8(6) . . ?
O18 C44 C40 126.6(7) . . ?
N4 C44 C40 106.7(5) . . ?
N4 C45 C46 111.8(5) . . ?
N4 C45 C48 106.5(5) . . ?
C46 C45 C48 104.1(5) . . ?
C47 C45 N4 107.5(5) . . ?
C47 C45 C46 114.9(7) . . ?
C47 C45 C48 111.9(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O19 C48 C45 115.2(4) . . ?
O20 C48 O19 127.4(5) . . ?
O20 C48 C45 117.1(4) . . ?
C35 S2B C37 102.1(6) . . ?
O15B S2B C35 115.9(10) . . ?
O15B S2B C37 110.8(8) . . ?
O16B S2B C35 105.7(7) . . ?
O16B S2B C37 106.7(6) . . ?
O16B S2B O15B 114.7(10) . . ?
C51 N5 C52 114.0(13) . . ?
C49A N5 C51 118.1(13) . . ?
C49A N5 C52 127.5(11) . . ?
C53C N6C C55C 106.5(17) . . ?
C53C N6C C56C 122(2) . . ?
C56C N6C C55C 128.6(19) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49A C50 H50A 109.5 . . ?
C49A C50 H50B 109.5 . . ?
C49A C50 H50C 109.5 . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C52 H52A 109.5 . . ?
N5 C52 H52B 109.5 . . ?
N5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O22 C53C C54C 126(2) . . ?
N6C C53C O22 120(2) . . ?
N6C C53C C54C 114(2) . . ?
C37 S2A C35 104.1(8) . . ?
O15A S2A C35 97.6(16) . . ?
O15A S2A C37 100.2(14) . . ?
O15A S2A O16A 125.0(16) . . ?
O16A S2A C35 110.8(10) . . ?
O16A S2A C37 116.0(13) . . ?
C53A N6A C55A 124(2) . . ?
C53A N6A C56A 133(2) . . ?
C55A N6A C56A 102.2(15) . . ?
O22 C53A C54A 107(2) . . ?
N6A C53A O22 144(3) . . ?
N6A C53A C54A 105(2) . . ?
N6A C55A H55A 109.5 . . ?
N6A C55A H55B 109.5 . . ?
N6A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
N6A C56A H56A 109.5 . . ?
N6A C56A H56B 109.5 . . ?
N6A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C53B N6B C55B 121(2) . . ?
C53B N6B C56B 125(3) . . ?
C56B N6B C55B 111(2) . . ?
O3 C5 N1 123.0(8) . . ?
O3 C5 C8 129.7(9) . . ?
N1 C5 C8 107.3(6) . . ?
O22 C53B C54B 128(2) . . ?
N6B C53B O22 120(2) . . ?
N6B C53B C54B 112(3) . . ?
N7 C57 C58 170.5(17) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O21 C49A N5 130.4(10) . . ?
O21 C49A C50 122.6(10) . . ?
N5 C49A C50 106.2(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 6.0(11) 2_455 . . . ?
Cu1 O1 C1 C2 176.1(5) 2_455 . . . ?
Cu1 O10 C24 O9 2.4(8) . . . . ?
Cu1 O10 C24 C21 174.6(4) . . . . ?
Cu1 O12 C25 O11 3.3(8) . . . . ?
Cu1 O12 C25 C26 179.8(4) . . . . ?
Cu1 O20 C48 O19 3.3(9) 2_455 . . . ?
Cu1 O20 C48 C45 177.6(4) 2_455 . . . ?
Cu1 O22 C53C N6C -111(2) . . . . ?
Cu1 O22 C53C C54C 72(4) . . . . ?
Cu1 O22 C53A N6A 54(10) . . . . ?
Cu1 O22 C53A C54A -102(3) . . . . ?
Cu1 O22 C53B N6B 95(3) . . . . ?
Cu1 O22 C53B C54B -79(4) . . . . ?
Cu2 O2 C1 O1 10.9(10) 2_455 . . . ?
Cu2 O2 C1 C2 -159.7(5) 2_455 . . . ?
Cu2 O9 C24 O10 15.1(8) . . . . ?
Cu2 O9 C24 C21 -157.2(4) . . . . ?
Cu2 O11 C25 O12 12.6(8) . . . . ?
Cu2 O11 C25 C26 -164.1(4) . . . . ?
Cu2 O19 C48 O20 11.2(9) 2_455 . . . ?
Cu2 O19 C48 C45 -163.1(4) 2_455 . . . ?
Cu2 O21 C49A N5 172.7(7) . . . . ?
Cu2 O21 C49A C50 4.0(16) . . . . ?
S1 C11 C12 C7 176.6(4) . . . . ?
S1 C13 C14 C15 175.9(5) . . . . ?
S1 C13 C18 C17 -177.7(4) . . . . ?
O1 C1 C2 N1 32.4(10) . . . . ?
O1 C1 C2 C3 -86.7(8) . . . . ?
O1 C1 C2 C4 151.9(8) . . . . ?
O2 C1 C2 N1 -156.3(6) . . . . ?
O2 C1 C2 C3 84.5(7) . . . . ?
O2 C1 C2 C4 -36.9(10) . . . . ?
O4 C6 C7 C8 175.6(7) . . . . ?
O4 C6 C7 C12 -4.3(11) . . . . ?
O5 S1 C11 C10 170.3(6) . . . . ?
O5 S1 C11 C12 -6.8(6) . . . . ?
O5 S1 C13 C14 33.3(6) . . . . ?
O5 S1 C13 C18 -149.5(5) . . . . ?
O6 S1 C11 C10 40.0(6) . . . . ?
O6 S1 C11 C12 -137.1(5) . . . . ?
O6 S1 C13 C14 164.9(5) . . . . ?
O6 S1 C13 C18 -17.9(6) . . . . ?
O11 C25 C26 N3 -165.1(5) . . . . ?
O11 C25 C26 C27 -44.9(7) . . . . ?
O11 C25 C26 C28 73.6(6) . . . . ?
O12 C25 C26 N3 18.0(7) . . . . ?
O12 C25 C26 C27 138.1(5) . . . . ?
O12 C25 C26 C28 -103.3(5) . . . . ?
O13 C29 C32 C31 -176.3(6) . . . . ?
O13 C29 C32 C33 4.7(10) . . . . ?
O14 C30 C31 C32 -179.2(8) . . . . ?
O14 C30 C31 C36 1.1(13) . . . . ?
N1 C6 C7 C8 -4.1(7) . . . . ?
N1 C6 C7 C12 176.0(6) . . . . ?
N2 C21 C24 O9 -156.1(5) . . . . ?
N2 C21 C24 O10 30.9(7) . . . . ?
N3 C29 C32 C31 1.4(6) . . . . ?
N3 C29 C32 C33 -177.6(6) . . . . ?
N3 C30 C31 C32 -0.9(7) . . . . ?
N3 C30 C31 C36 179.4(6) . . . . ?
N4 C45 C48 O19 -145.8(5) . . . . ?
N4 C45 C48 O20 39.2(7) . . . . ?
C2 N1 C6 O4 3.8(11) . . . . ?
C2 N1 C6 C7 -176.5(6) . . . . ?
C2 N1 C5 O3 2.4(11) . . . . ?
C2 N1 C5 C8 -179.3(6) . . . . ?
C6 N1 C2 C1 -134.9(7) . . . . ?
C6 N1 C2 C3 -19.6(9) . . . . ?
C6 N1 C2 C4 104.1(8) . . . . ?
C6 N1 C5 O3 -174.1(7) . . . . ?
C6 N1 C5 C8 4.2(8) . . . . ?
C6 C7 C8 C9 -178.8(7) . . . . ?
C6 C7 C8 C5 6.6(7) . . . . ?
C6 C7 C12 C11 179.1(6) . . . . ?
C7 C8 C9 C10 -0.3(12) . . . . ?
C7 C8 C5 O3 171.4(8) . . . . ?
C7 C8 C5 N1 -6.8(8) . . . . ?
C8 C7 C12 C11 -0.8(9) . . . . ?
C8 C9 C10 C11 -0.7(12) . . . . ?
C9 C8 C5 O3 -2.5(14) . . . . ?
C9 C8 C5 N1 179.3(8) . . . . ?
C9 C10 C11 S1 -175.9(6) . . . . ?
C9 C10 C11 C12 1.1(11) . . . . ?
C10 C11 C12 C7 -0.3(10) . . . . ?
C11 S1 C13 C14 -79.5(6) . . . . ?
C11 S1 C13 C18 97.7(6) . . . . ?
C12 C7 C8 C9 1.1(10) . . . . ?
C12 C7 C8 C5 -173.4(6) . . . . ?
C13 S1 C11 C10 -75.3(6) . . . . ?
C13 S1 C11 C12 107.6(6) . . . . ?
C13 C14 C15 C16 3.6(10) . . . . ?
C14 C13 C18 C17 -0.6(9) . . . . ?
C14 C15 C16 C17 -4.6(9) . . . . ?
C14 C15 C16 C20 178.9(6) . . . . ?
C15 C16 C17 C18 3.1(9) . . . . ?
C15 C16 C17 C19 -178.9(6) . . . . ?
C15 C16 C20 O7 -0.2(10) . . . . ?
C15 C16 C20 N2 179.7(6) . . . . ?
C16 C17 C18 C13 -0.3(8) . . . . ?
C16 C17 C19 O8 -179.0(6) . . . . ?
C16 C17 C19 N2 0.1(6) . . . . ?
C17 C16 C20 O7 -177.1(6) . . . . ?
C17 C16 C20 N2 2.8(6) . . . . ?
C18 C13 C14 C15 -1.2(10) . . . . ?
C18 C17 C19 O8 -1.2(10) . . . . ?
C18 C17 C19 N2 178.0(5) . . . . ?
C19 N2 C20 O7 177.1(6) . . . . ?
C19 N2 C20 C16 -2.9(6) . . . . ?
C19 N2 C21 C22 111.1(6) . . . . ?
C19 N2 C21 C23 -13.5(7) . . . . ?
C19 N2 C21 C24 -127.9(6) . . . . ?
C19 C17 C18 C13 -177.8(6) . . . . ?
C20 N2 C19 O8 -179.2(6) . . . . ?
C20 N2 C19 C17 1.8(6) . . . . ?
C20 N2 C21 C22 -65.7(7) . . . . ?
C20 N2 C21 C23 169.8(5) . . . . ?
C20 N2 C21 C24 55.3(6) . . . . ?
C20 C16 C17 C18 -179.8(5) . . . . ?
C20 C16 C17 C19 -1.8(6) . . . . ?
C21 N2 C19 O8 3.9(10) . . . . ?
C21 N2 C19 C17 -175.2(5) . . . . ?
C21 N2 C20 O7 -5.6(8) . . . . ?
C21 N2 C20 C16 174.4(4) . . . . ?
C22 C21 C24 O9 -36.2(7) . . . . ?
C22 C21 C24 O10 150.8(5) . . . . ?
C23 C21 C24 O9 83.9(6) . . . . ?
C23 C21 C24 O10 -89.1(6) . . . . ?
C26 N3 C29 O13 -5.8(8) . . . . ?
C26 N3 C29 C32 176.5(4) . . . . ?
C26 N3 C30 O14 1.6(12) . . . . ?
C26 N3 C30 C31 -176.6(5) . . . . ?
C29 N3 C26 C25 67.5(6) . . . . ?
C29 N3 C26 C27 -54.5(6) . . . . ?
C29 N3 C26 C28 -175.3(5) . . . . ?
C29 N3 C30 O14 -179.9(8) . . . . ?
C29 N3 C30 C31 1.9(7) . . . . ?
C29 C32 C33 C34 176.9(6) . . . . ?
C30 N3 C26 C25 -114.2(6) . . . . ?
C30 N3 C26 C27 123.8(6) . . . . ?
C30 N3 C26 C28 3.1(7) . . . . ?
C30 N3 C29 O13 175.7(6) . . . . ?
C30 N3 C29 C32 -2.1(6) . . . . ?
C30 C31 C32 C29 -0.3(7) . . . . ?
C30 C31 C32 C33 178.8(6) . . . . ?
C30 C31 C36 C35 -177.6(6) . . . . ?
C31 C32 C33 C34 -2.0(10) . . . . ?
C32 C31 C36 C35 2.7(9) . . . . ?
C32 C33 C34 C35 3.9(10) . . . . ?
C33 C34 C35 C36 -2.7(10) . . . . ?
C33 C34 C35 S2B -177.0(8) . . . . ?
C33 C34 C35 S2A 169.9(9) . . . . ?
C34 C35 C36 C31 -0.7(10) . . . . ?
C34 C35 S2B C37 -85.2(10) . . . . ?
C34 C35 S2B O15B 35.2(10) . . . . ?
C34 C35 S2B O16B 163.3(9) . . . . ?
C36 C31 C32 C29 179.5(6) . . . . ?
C36 C31 C32 C33 -1.5(10) . . . . ?
C36 C35 S2B C37 100.6(7) . . . . ?
C36 C35 S2B O15B -139.0(9) . . . . ?
C36 C35 S2B O16B -10.9(10) . . . . ?
C37 C38 C39 C40 0.1(11) . . . . ?
C38 C37 C42 C41 -0.4(8) . . . . ?
C38 C37 S2B C35 -77.7(10) . . . . ?
C38 C37 S2B O15B 158.4(8) . . . . ?
C38 C37 S2B O16B 32.9(10) . . . . ?
C38 C37 S2A C35 -100.9(14) . . . . ?
C38 C37 S2A O15A 158.5(13) . . . . ?
C38 C37 S2A O16A 21.0(13) . . . . ?
C38 C39 C40 C41 -0.9(10) . . . . ?
C38 C39 C40 C44 178.2(7) . . . . ?
C39 C40 C41 C42 1.2(9) . . . . ?
C39 C40 C41 C43 -180.0(6) . . . . ?
C39 C40 C44 O18 -2.4(12) . . . . ?
C39 C40 C44 N4 177.4(7) . . . . ?
C40 C41 C42 C37 -0.5(7) . . . . ?
C40 C41 C43 O17 -175.5(5) . . . . ?
C40 C41 C43 N4 2.1(6) . . . . ?
C41 C40 C44 O18 176.8(7) . . . . ?
C41 C40 C44 N4 -3.3(7) . . . . ?
C42 C37 C38 C39 0.6(10) . . . . ?
C42 C37 S2B C35 101.7(8) . . . . ?
C42 C37 S2B O15B -22.2(8) . . . . ?
C42 C37 S2B O16B -147.7(7) . . . . ?
C42 C37 S2A C35 84.3(11) . . . . ?
C42 C37 S2A O15A -16.3(16) . . . . ?
C42 C37 S2A O16A -153.8(9) . . . . ?
C42 C41 C43 O17 3.3(9) . . . . ?
C42 C41 C43 N4 -179.1(5) . . . . ?
C43 N4 C44 O18 -175.3(6) . . . . ?
C43 N4 C44 C40 4.9(6) . . . . ?
C43 N4 C45 C46 -25.1(7) . . . . ?
C43 N4 C45 C47 101.9(8) . . . . ?
C43 N4 C45 C48 -138.1(5) . . . . ?
C43 C41 C42 C37 -179.1(5) . . . . ?
C44 N4 C43 O17 173.1(6) . . . . ?
C44 N4 C43 C41 -4.4(6) . . . . ?
C44 N4 C45 C46 158.4(6) . . . . ?
C44 N4 C45 C47 -74.6(8) . . . . ?
C44 N4 C45 C48 45.4(7) . . . . ?
C44 C40 C41 C42 -178.2(5) . . . . ?
C44 C40 C41 C43 0.7(6) . . . . ?
C45 N4 C43 O17 -3.6(9) . . . . ?
C45 N4 C43 C41 178.8(5) . . . . ?
C45 N4 C44 O18 1.7(10) . . . . ?
C45 N4 C44 C40 -178.2(5) . . . . ?
C46 C45 C48 O19 96.0(6) . . . . ?
C46 C45 C48 O20 -79.0(6) . . . . ?
C47 C45 C48 O19 -28.7(9) . . . . ?
C47 C45 C48 O20 156.3(7) . . . . ?
S2B C35 C36 C31 173.0(8) . . . . ?
S2B C37 C38 C39 -180.0(6) . . . . ?
S2B C37 C42 C41 -179.9(4) . . . . ?
C51 N5 C49A O21 10.3(16) . . . . ?
C51 N5 C49A C50 -179.6(9) . . . . ?
C52 N5 C49A O21 -177.8(10) . . . . ?
C52 N5 C49A C50 -7.7(13) . . . . ?
C55C N6C C53C O22 34(3) . . . . ?
C55C N6C C53C C54C -149(3) . . . . ?
C56C N6C C53C O22 -164(3) . . . . ?
C56C N6C C53C C54C 13(5) . . . . ?
S2A C35 C36 C31 -174.3(8) . . . . ?
S2A C37 C38 C39 -174.6(8) . . . . ?
S2A C37 C42 C41 173.7(9) . . . . ?
C55A N6A C53A O22 -11(11) . . . . ?
C55A N6A C53A C54A 146(3) . . . . ?
C56A N6A C53A O22 -180(6) . . . . ?
C56A N6A C53A C54A -23(7) . . . . ?
C5 N1 C2 C1 49.4(8) . . . . ?
C5 N1 C2 C3 164.7(6) . . . . ?
C5 N1 C2 C4 -71.7(9) . . . . ?
C5 N1 C6 O4 -180.0(7) . . . . ?
C5 N1 C6 C7 -0.2(7) . . . . ?
C5 C8 C9 C10 172.9(7) . . . . ?
C55B N6B C53B O22 -29(7) . . . . ?
C55B N6B C53B C54B 145(6) . . . . ?
C56B N6B C53B O22 172(4) . . . . ?
C56B N6B C53B C54B -13(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 -0.077 0.250 211.7 34.5 ?
2 0.250 0.077 0.750 211.7 34.7 ?
3 0.250 0.426 0.750 132.6 10.7 ?
4 -0.250 0.574 0.250 132.6 10.8 ?
5 0.250 0.288 0.250 62.2 9.1 ?
6 0.750 0.712 0.750 62.2 9.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.646
_oxdiff_exptl_absorpt_empirical_full_min 0.314
# start Validation Reply Form
_vrf_PLAT201_sw3_67_2            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Disordered solvent molecules with atoms over the same position
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, Acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sw3_80c
_database_code_depnum_ccdc_archive 'CCDC 2101259'
loop_
_audit_author_name
_audit_author_address
'Samuel Walker'
;Monash University
Australia
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C98 H78.5 Cu4 N10.5 O44 S4, 6.667(C4 H9 N O), C H4 O, 3(H2O)'
_chemical_formula_sum            'C125.67 H148.50 Cu4 N17.17 O54.67 S4'
_chemical_formula_weight         3156.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu4 C100 H100 N8 O10 S4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   32.2388(4)
_cell_length_b                   19.0842(2)
_cell_length_c                   28.2540(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.549(2)
_cell_angle_gamma                90
_cell_volume                     15269.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56328
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      76.7370
_cell_measurement_theta_min      3.6080
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            115511
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.347
_diffrn_reflns_theta_min         3.562
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  22.00   0.50    0.50    --  -47.64  84.00 127.00  180
  2  ω    -58.00  17.00   0.50    0.50    --  -47.64  38.00 120.00  150
  3  ω    -61.00  18.00   0.50    0.50    --  -47.64  38.00  60.00  158
  4  ω    -59.00 -15.00   0.50    2.00    --  -86.25  45.00 -30.00   88
  5  ω    -87.00 -62.00   0.50    2.00    --  -86.25  84.00 127.00   50
  6  ω   -128.00 -73.00   0.50    2.00    --  -86.25 -45.00 -60.00  110
  7  ω   -110.00 -84.00   0.50    2.00    --  -86.25 -45.00 -90.00   52
  8  ω   -120.00 -85.00   0.50    0.50    --  -47.64-125.00-180.00   70
  9  ω   -154.00-129.00   0.50    2.00    --  -86.25 -45.00 -90.00   50
 10  ω   -143.00-118.00   0.50    2.00    --  -86.25 -84.00   8.00   50
 11  ω   -106.00 -78.00   0.50    0.50    --  -47.64-125.00  60.00   56
 12  ω   -113.00 -73.00   0.50    0.50    --  -47.64-125.00  30.00   80
 13  ω   -119.00 -79.00   0.50    0.50    --  -47.64-125.00 150.00   80
 14  ω      1.00  26.00   0.50    0.50    --   47.64 -84.00   8.00   50
 15  ω     29.00  59.00   0.50    0.50    --   47.64 -84.00   8.00   60
 16  ω     58.00 129.00   0.50    2.00    --  107.75 -84.00   8.00  142
 17  ω     84.00 121.00   0.50    2.00    --  107.75 -61.00  60.00   74
 18  ω    144.00 169.00   0.50    2.00    --  107.75  15.00  60.00   50
 19  ω    134.00 176.00   0.50    2.00    --  107.75  61.00  60.00   84
 20  ω    128.00 176.00   0.50    2.00    --  107.75  61.00 -30.00   96
 21  ω    143.00 171.00   0.50    2.00    --  107.75  30.00 -90.00   56
 22  ω    117.00 175.00   0.50    2.00    --  107.75  15.00 -60.00  116
 23  ω    126.00 178.00   0.50    2.00    --  107.75  77.00  30.00  104
 24  ω    122.00 149.00   0.50    2.00    --  107.75  77.00  60.00   54
 25  ω    106.00 160.00   0.50    2.00    --  107.75  84.00 127.00  108
 26  ω    103.00 130.00   0.50    2.00    --  107.75  61.00  60.00   54
 27  ω     86.00 119.00   0.50    2.00    --  107.75  77.00  30.00   66
 28  ω     92.00 117.00   0.50    2.00    --  107.75  61.00 -30.00   50
 29  ω    103.00 141.00   0.50    2.00    --  107.75  30.00 -90.00   76
 30  ω     96.00 177.00   0.50    2.00    --  107.75  30.00-120.00  162
 31  ω    109.00 135.00   0.50    2.00    --  107.75 125.00-180.00   52
 32  ω     95.00 120.00   0.50    2.00    --  107.75  45.00 -90.00   50
 33  ω     97.00 138.00   0.50    2.00    --  107.75  15.00-120.00   82
 34  ω     43.00 105.00   0.50    2.00    --  107.75 -94.00-180.00  124
 35  ω     39.00  65.00   0.50    2.00    --  107.75 -30.00 -90.00   52
 36  ω     40.00  76.00   0.50    2.00    --  107.75 -45.00 -60.00   72
 37  ω     50.00 106.00   0.50    2.00    --  107.75 -94.00   0.00  112
 38  ω     49.00 104.00   0.50    2.00    --  107.75 -94.00 -60.00  110
 39  ω     38.00  75.00   0.50    2.00    --  107.75 -45.00  30.00   74
 40  ω     33.00  66.00   0.50    2.00    --  107.75 -30.00  90.00   66
 41  ω     40.00  73.00   0.50    2.00    --  107.75 -61.00  60.00   66
 42  ω     48.00  90.00   0.50    2.00    --  107.75 -94.00  90.00   84
 43  ω     34.00  66.00   0.50    2.00    --  107.75 -30.00  60.00   64
 44  ω     36.00  74.00   0.50    2.00    --  107.75 -45.00   0.00   76
 45  ω     33.00  58.00   0.50    2.00    --  107.75 -30.00   0.00   50
 46  ω    101.00 126.00   0.50    2.00    --  107.75  15.00  60.00   50
 47  ω     86.00 112.00   0.50    2.00    --  107.75  77.00  60.00   52
 48  ω     37.00  62.00   0.50    2.00    --  107.75 -45.00 150.00   50
 49  ω     35.00  96.00   0.50    2.00    --  107.75 -94.00 150.00  122
 50  ω     38.00  94.00   0.50    2.00    --  107.75-125.00  60.00  112
 51  ω     35.00  93.00   0.50    2.00    --  107.75 -94.00 120.00  116
 52  ω     39.00  65.00   0.50    2.00    --  107.75 -30.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0427556000
_diffrn_orient_matrix_UB_12      0.0264400000
_diffrn_orient_matrix_UB_13      0.0519127000
_diffrn_orient_matrix_UB_21      -0.0279438000
_diffrn_orient_matrix_UB_22      0.0660397000
_diffrn_orient_matrix_UB_23      -0.0010865000
_diffrn_orient_matrix_UB_31      -0.0187132000
_diffrn_orient_matrix_UB_32      -0.0381263000
_diffrn_orient_matrix_UB_33      0.0340265000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14726
_reflns_number_total             16053
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         16053
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1267P)²+57.9035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2079
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55B-N7 = N7-C56B
 1.46 with sigma of 0.02
 O23A-C53A
 1.25 with sigma of 0.02
 C53A-C54A
 1.5 with sigma of 0.02
 O22A-C49A
 1.25 with sigma of 0.02
 N6A-C51A
 1.45 with sigma of 0.002
 C52A-N6A
 1.45 with sigma of 0.002
 N6A-C49A
 1.45 with sigma of 0.002
 O26-C65
 1.5 with sigma of 0.02
 N8-C57
 1.3 with sigma of 0.02
 N8-C60 = N8-C59
 1.45 with sigma of 0.02
 O23B-N7
 2.2 with sigma of 0.04
 N7-C55B
 1.46 with sigma of 0.04
 N7-C56B
 1.46 with sigma of 0.04
 C56B-C55B
 2.46 with sigma of 0.04
 C54B-C56B
 2.88 with sigma of 0.04
 C53A-C56A
 2.4 with sigma of 0.04
 C53A-C55A
 2.4 with sigma of 0.04
 C56A-C55A
 2.46 with sigma of 0.04
 C52A-C49A
 2.4 with sigma of 0.001
 C52A-C51A
 2.4 with sigma of 0.001
 C51A-C49A
 2.4 with sigma of 0.001
 C59-C57
 2.4 with sigma of 0.04
 C62-C63
 2.8 with sigma of 0.04
 C60-C57
 2.5 with sigma of 0.04
 C60-C58
 2.8 with sigma of 0.02
3. Restrained planarity
 O22A, N6A, C49A, C50A, C51A, C52A
 with sigma of 0.001
4. Rigid bond restraints
 O23A, C56B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O23A \\sim C56B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O5 \\sim S1 \\sim O6: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
Uanis(O22B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Others
 Fixed Sof: O22B(0.75) O23A(0.25) O23B(0.33333) O26(0.5) O27(0.5) O28(0.5)
 O29(0.5) N6A(0.25) N6B(0.75) N7(0.58333) C49A(0.25) C49B(0.75) C50A(0.25)
 H50C(0.25) H50B(0.25) H50A(0.25) C50B(0.75) H50F(0.75) H50D(0.75) H50E(0.75)
 C51A(0.25) H51C(0.25) H51A(0.25) H51B(0.25) C51B(0.75) H51D(0.75) H51E(0.75)
 H51F(0.75) C52A(0.25) H52A(0.25) H52C(0.25) H52B(0.25) C52B(0.75) H52D(0.75)
 H52E(0.75) H52F(0.75) C53A(0.25) C53B(0.33333) C54A(0.25) H54A(0.25)
 H54B(0.25) H54C(0.25) C54B(0.33333) H54D(0.33333) H54E(0.33333) H54F(0.33333)
 C55A(0.25) H55A(0.25) H55B(0.25) H55C(0.25) C55B(0.33333) H55D(0.33333)
 H55E(0.33333) H55F(0.33333) C56A(0.25) H56A(0.25) H56B(0.25) H56C(0.25)
 C56B(0.33333) H56D(0.33333) H56E(0.33333) H56F(0.33333) C65(0.5) H65A(0.5)
 H65B(0.5) H65C(0.5)
 Fixed Uiso: C51A(0.08) C52A(0.08)
7.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C19(H19A,H19B)
7.b Me refined with riding coordinates:
 C52A(H52A,H52C,H52B), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C)
7.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C29(H29), C30(H30),
 C31(H31), C34(H34), C35(H35), C36(H36)
7.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C50A(H50C,H50B,H50A), C50B(H50F,H50D,H50E), C51A(H51C,H51A,H51B), C51B(H51D,
 H51E,H51F), C52B(H52D,H52E,H52F), C54A(H54A,H54B,H54C), C54B(H54D,H54E,H54F),
 C55A(H55A,H55B,H55C), C55B(H55D,H55E,H55F), C56A(H56A,H56B,H56C), C56B(H56D,
 H56E,H56F), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C),
 C64(H64A,H64B,H64C), C65(H65A,H65B,H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34741(2) 0.52989(2) 0.36338(2) 0.02602(12) Uani 1 1 d . . . . .
Cu2 Cu 0.26536(2) 0.52942(2) 0.27224(2) 0.02443(12) Uani 1 1 d . . . . .
S1 S 0.61663(3) 0.76262(8) 0.34385(5) 0.0736(5) Uani 1 1 d . U . . .
S2 S 0.41147(2) 0.74897(4) 0.66207(3) 0.02843(16) Uani 1 1 d . . . . .
O1 O 0.68911(8) 0.51651(12) 0.60586(9) 0.0347(5) Uani 1 1 d . . . . .
O2 O 0.75959(8) 0.50369(12) 0.67986(9) 0.0326(4) Uani 1 1 d . . . . .
O3 O 0.69696(10) 0.52585(14) 0.48486(11) 0.0488(6) Uani 1 1 d . . . . .
O4 O 0.75226(9) 0.69406(15) 0.61595(11) 0.0481(6) Uani 1 1 d . . . . .
O5 O 0.62559(11) 0.7128(3) 0.31120(13) 0.0863(14) Uani 1 1 d . U . . .
O6 O 0.62273(11) 0.8363(2) 0.33958(18) 0.1063(19) Uani 1 1 d . U . . .
O7 O 0.46393(9) 0.56493(14) 0.25013(12) 0.0478(6) Uani 1 1 d . . . . .
O8 O 0.38686(8) 0.72919(13) 0.29788(9) 0.0375(5) Uani 1 1 d . . . . .
O9 O 0.30380(7) 0.56482(12) 0.24082(9) 0.0325(4) Uani 1 1 d . . . . .
O10 O 0.37218(7) 0.57157(11) 0.31840(9) 0.0309(4) Uani 1 1 d . . . . .
O11 O 0.25608(7) 0.62551(11) 0.29028(8) 0.0288(4) Uani 1 1 d . . . . .
O12 O 0.32274(7) 0.62124(11) 0.36979(8) 0.0290(4) Uani 1 1 d . . . . .
O13 O 0.25356(8) 0.62244(11) 0.41146(8) 0.0311(4) Uani 1 1 d . . . . .
O14 O 0.34830(10) 0.81520(13) 0.44076(10) 0.0468(6) Uani 1 1 d . . . . .
O15 O 0.39349(7) 0.72219(13) 0.69623(8) 0.0345(5) Uani 1 1 d . . . . .
O16 O 0.41860(8) 0.82283(12) 0.66015(9) 0.0350(5) Uani 1 1 d . . . . .
O17 O 0.62137(8) 0.57015(12) 0.74959(11) 0.0408(5) Uani 1 1 d . . . . .
O18 O 0.58674(10) 0.77935(13) 0.65815(14) 0.0534(7) Uani 1 1 d . . . . .
O19 O 0.64109(7) 0.56258(11) 0.65807(10) 0.0341(5) Uani 1 1 d . . . . .
O20 O 0.71319(8) 0.56732(11) 0.73062(10) 0.0356(5) Uani 1 1 d . . . . .
O21 O 0.20126(8) 0.52228(11) 0.19827(9) 0.0330(5) Uani 1 1 d . . . . .
O22A O 0.41054(12) 0.5398(2) 0.43869(16) 0.0931(15) Uani 1 1 d D . . . .
O22B O 0.42401(18) 0.6030(3) 0.53352(19) 0.0815(16) Uani 0.75 1 d . U P A 1
O23A O 0.4368(5) 0.7072(8) 0.4342(6) 0.064(4) Uiso 0.25 1 d D . P B 2
O23B O 0.4781(2) 0.6429(4) 0.4258(3) 0.0350(14) Uiso 0.3333 1 d D . P C 1
O24 O 0.6849(2) 0.9331(2) 0.5266(2) 0.1159(19) Uani 1 1 d . . . . .
O25 O 0.45014(16) 0.9476(2) 0.3571(2) 0.0919(13) Uani 1 1 d . . . . .
O26 O 0.4475(4) 0.8847(5) 0.5827(4) 0.105(3) Uani 0.5 1 d D . P D 1
O27 O 0.5916(3) 0.9273(4) 0.4462(3) 0.0688(17) Uiso 0.5 1 d . . P . .
O28 O 0.5188(2) 0.9947(3) 0.4595(2) 0.0532(13) Uiso 0.5 1 d . . P . .
O29 O 0.5976(4) 1.0071(6) 0.3646(5) 0.116(3) Uiso 0.5 1 d . . P . .
N1 N 0.73138(10) 0.59771(14) 0.56010(11) 0.0341(6) Uani 1 1 d . . . . .
N2 N 0.41527(9) 0.63739(14) 0.26798(11) 0.0327(5) Uani 1 1 d . . . . .
N3 N 0.29422(9) 0.72222(13) 0.41027(9) 0.0278(5) Uani 1 1 d . . . . .
N4 N 0.61484(9) 0.67178(14) 0.70095(13) 0.0368(6) Uani 1 1 d . . . . .
N5 N 0.13854(13) 0.47857(18) 0.12646(14) 0.0553(9) Uani 1 1 d . . . . .
N6A N 0.42174(19) 0.5193(5) 0.5345(3) 0.063(4) Uiso 0.25 1 d D . P E 3
N6B N 0.4926(2) 0.5543(3) 0.5879(2) 0.0686(14) Uani 0.75 1 d . . P A 1
N7 N 0.5214(3) 0.7317(4) 0.4722(3) 0.0677(18) Uiso 0.5833 1 d D . P . .
N8 N 0.7384(3) 1.0061(5) 0.5804(4) 0.161(4) Uani 1 1 d D . . . .
N9 N 0.4033(2) 0.9735(5) 0.2732(3) 0.138(3) Uani 1 1 d . . . . .
C1 C 0.73319(12) 0.52061(16) 0.63169(13) 0.0326(6) Uani 1 1 d . . . . .
C2 C 0.75841(13) 0.5465(2) 0.60123(14) 0.0397(7) Uani 1 1 d . . . . .
H2A H 0.788349 0.567216 0.626673 0.048 Uiso 1 1 calc R U . . .
H2B H 0.765091 0.506837 0.584506 0.048 Uiso 1 1 calc R U . . .
C3 C 0.70366(12) 0.58321(18) 0.50547(13) 0.0359(7) Uani 1 1 d . . . . .
C4 C 0.73162(11) 0.66885(18) 0.57133(14) 0.0358(7) Uani 1 1 d . . . . .
C5 C 0.68627(11) 0.65223(18) 0.47919(13) 0.0346(7) Uani 1 1 d . . . . .
C6 C 0.70320(11) 0.70336(18) 0.51842(14) 0.0372(7) Uani 1 1 d . . . . .
C7 C 0.65980(11) 0.6677(2) 0.42514(14) 0.0411(8) Uani 1 1 d . . . . .
H7 H 0.648347 0.633075 0.398810 0.049 Uiso 1 1 calc R U . . .
C8 C 0.69429(14) 0.7735(2) 0.50590(19) 0.0526(10) Uani 1 1 d . . . . .
H8 H 0.705403 0.807760 0.532558 0.063 Uiso 1 1 calc R U . . .
C9 C 0.66765(14) 0.7909(2) 0.4511(2) 0.0600(12) Uani 1 1 d . . . . .
H9 H 0.661039 0.837620 0.440748 0.072 Uiso 1 1 calc R U . . .
C10 C 0.65130(12) 0.7387(2) 0.41249(17) 0.0524(11) Uani 1 1 d . . . . .
C11 C 0.55822(13) 0.7476(3) 0.33240(18) 0.0569(12) Uani 1 1 d . . . . .
C12 C 0.53620(14) 0.7977(3) 0.34864(18) 0.0607(13) Uani 1 1 d . . . . .
H12 H 0.552361 0.838226 0.365930 0.073 Uiso 1 1 calc R U . . .
C13 C 0.53671(12) 0.6852(2) 0.30726(16) 0.0495(10) Uani 1 1 d . . . . .
H13 H 0.552027 0.651884 0.297140 0.059 Uiso 1 1 calc R U . . .
C14 C 0.49003(14) 0.7873(2) 0.33904(17) 0.0506(9) Uani 1 1 d . . . . .
H14 H 0.474593 0.820208 0.349340 0.061 Uiso 1 1 calc R U . . .
C15 C 0.49077(11) 0.67598(19) 0.29829(15) 0.0407(8) Uani 1 1 d . . . . .
C16 C 0.46832(11) 0.72575(19) 0.31347(14) 0.0390(7) Uani 1 1 d . . . . .
C17 C 0.41856(11) 0.70119(17) 0.29404(13) 0.0331(6) Uani 1 1 d . . . . .
C18 C 0.45724(11) 0.61777(18) 0.26935(14) 0.0379(7) Uani 1 1 d . . . . .
C19 C 0.37068(11) 0.60260(18) 0.23602(13) 0.0343(6) Uani 1 1 d . . . . .
H19A H 0.375730 0.562548 0.218252 0.041 Uiso 1 1 calc R U . . .
H19B H 0.349484 0.634522 0.208270 0.041 Uiso 1 1 calc R U . . .
C20 C 0.34727(10) 0.57782(15) 0.26856(12) 0.0286(6) Uani 1 1 d . . . . .
C21 C 0.28474(10) 0.64949(15) 0.33569(11) 0.0266(5) Uani 1 1 d . . . . .
C22 C 0.27394(11) 0.72205(15) 0.35084(11) 0.0284(6) Uani 1 1 d . . . . .
C23 C 0.22113(12) 0.73710(18) 0.32502(13) 0.0353(7) Uani 1 1 d . . . . .
H23A H 0.206179 0.702246 0.336251 0.053 Uiso 1 1 calc R U . . .
H23B H 0.207706 0.735965 0.286512 0.053 Uiso 1 1 calc R U . . .
H23C H 0.216261 0.782576 0.336054 0.053 Uiso 1 1 calc R U . . .
C24 C 0.29769(13) 0.77572(17) 0.33087(13) 0.0356(7) Uani 1 1 d . . . . .
H24A H 0.291619 0.822212 0.339022 0.053 Uiso 1 1 calc R U . . .
H24B H 0.285134 0.770925 0.292633 0.053 Uiso 1 1 calc R U . . .
H24C H 0.331126 0.767508 0.348508 0.053 Uiso 1 1 calc R U . . .
C25 C 0.32979(12) 0.76450(16) 0.44856(12) 0.0313(6) Uani 1 1 d . . . . .
C26 C 0.28269(10) 0.66746(15) 0.43514(11) 0.0272(6) Uani 1 1 d . . . . .
C27 C 0.31229(10) 0.67700(15) 0.49409(11) 0.0271(6) Uani 1 1 d . . . . .
C28 C 0.34067(11) 0.73538(15) 0.50229(12) 0.0286(6) Uani 1 1 d . . . . .
C29 C 0.37189(11) 0.75919(16) 0.55277(12) 0.0303(6) Uani 1 1 d . . . . .
H29 H 0.390819 0.798330 0.558130 0.036 Uiso 1 1 calc R U . . .
C30 C 0.31407(11) 0.63834(16) 0.53646(12) 0.0300(6) Uani 1 1 d . . . . .
H30 H 0.295369 0.598807 0.530636 0.036 Uiso 1 1 calc R U . . .
C31 C 0.34522(10) 0.66150(17) 0.58828(12) 0.0303(6) Uani 1 1 d . . . . .
H31 H 0.347294 0.637570 0.618006 0.036 Uiso 1 1 calc R U . . .
C32 C 0.37335(10) 0.72052(16) 0.59576(11) 0.0278(6) Uani 1 1 d . . . . .
C33 C 0.46629(10) 0.70664(16) 0.68088(12) 0.0287(6) Uani 1 1 d . . . . .
C34 C 0.47577(11) 0.64353(18) 0.70879(13) 0.0358(7) Uani 1 1 d . . . . .
H34 H 0.453234 0.623733 0.716362 0.043 Uiso 1 1 calc R U . . .
C35 C 0.49831(11) 0.73940(16) 0.66802(13) 0.0309(6) Uani 1 1 d . . . . .
H35 H 0.491543 0.781616 0.649350 0.037 Uiso 1 1 calc R U . . .
C36 C 0.51878(12) 0.60996(19) 0.72542(15) 0.0392(7) Uani 1 1 d . . . . .
H36 H 0.525877 0.567884 0.744285 0.047 Uiso 1 1 calc R U . . .
C37 C 0.54061(11) 0.70502(16) 0.68482(13) 0.0314(6) Uani 1 1 d . . . . .
C38 C 0.55065(11) 0.64228(16) 0.71249(13) 0.0329(6) Uani 1 1 d . . . . .
C39 C 0.59903(11) 0.62076(16) 0.72484(14) 0.0344(7) Uani 1 1 d . . . . .
C40 C 0.58240(12) 0.72611(16) 0.67839(16) 0.0376(7) Uani 1 1 d . . . . .
C41 C 0.66361(12) 0.66855(17) 0.70771(17) 0.0421(8) Uani 1 1 d . . . . .
C42 C 0.69765(13) 0.6960(2) 0.7632(2) 0.0543(11) Uani 1 1 d . . . . .
H42A H 0.689517 0.743477 0.766667 0.082 Uiso 1 1 calc R U . . .
H42B H 0.729233 0.694655 0.768160 0.082 Uiso 1 1 calc R U . . .
H42C H 0.695765 0.667431 0.790099 0.082 Uiso 1 1 calc R U . . .
C43 C 0.66752(15) 0.7091(2) 0.6627(2) 0.0540(11) Uani 1 1 d . . . . .
H43A H 0.641985 0.695866 0.628306 0.081 Uiso 1 1 calc R U . . .
H43B H 0.697048 0.698185 0.663835 0.081 Uiso 1 1 calc R U . . .
H43C H 0.665966 0.758546 0.668000 0.081 Uiso 1 1 calc R U . . .
C44 C 0.67290(11) 0.59168(16) 0.69889(15) 0.0344(7) Uani 1 1 d . . . . .
C45 C 0.17761(13) 0.40535(19) 0.20632(17) 0.0482(9) Uani 1 1 d . . . . .
H45A H 0.191422 0.370048 0.194002 0.072 Uiso 1 1 calc R U . . .
H45B H 0.146950 0.390177 0.199865 0.072 Uiso 1 1 calc R U . . .
H45C H 0.197423 0.412937 0.244213 0.072 Uiso 1 1 calc R U . . .
C46 C 0.17293(12) 0.47271(17) 0.17629(14) 0.0370(7) Uani 1 1 d . . . . .
C47 C 0.10597(19) 0.4222(3) 0.0963(2) 0.0725(15) Uani 1 1 d . . . . .
H47A H 0.113303 0.405065 0.069244 0.109 Uiso 1 1 calc R U . . .
H47B H 0.074182 0.439669 0.079451 0.109 Uiso 1 1 calc R U . . .
H47C H 0.108997 0.384778 0.120488 0.109 Uiso 1 1 calc R U . . .
C48 C 0.13272(18) 0.5430(3) 0.09714(19) 0.0644(13) Uani 1 1 d . . . . .
H48A H 0.112036 0.573798 0.102965 0.097 Uiso 1 1 calc R U . . .
H48B H 0.119348 0.532948 0.059375 0.097 Uiso 1 1 calc R U . . .
H48C H 0.162897 0.565141 0.109589 0.097 Uiso 1 1 calc R U . . .
C49A C 0.41040(13) 0.4957(6) 0.4831(3) 0.064(5) Uiso 0.25 1 d D . P E 3
C49B C 0.4475(3) 0.5590(4) 0.5691(3) 0.0670(17) Uani 0.75 1 d . . P A 1
C50A C 0.3966(4) 0.4100(8) 0.4793(6) 0.043(3) Uiso 0.25 1 d . . P E 3
H50C H 0.373151 0.403270 0.490622 0.064 Uiso 0.25 1 calc R U P E 3
H50B H 0.424371 0.383565 0.502244 0.064 Uiso 0.25 1 calc R U P E 3
H50A H 0.384371 0.394199 0.442753 0.064 Uiso 0.25 1 calc R U P E 3
C50B C 0.4269(3) 0.5088(4) 0.5941(3) 0.0710(18) Uani 0.75 1 d . . P A 1
H50F H 0.393092 0.513392 0.576105 0.106 Uiso 0.75 1 calc R U P A 1
H50D H 0.439214 0.519831 0.631633 0.106 Uiso 0.75 1 calc R U P A 1
H50E H 0.435219 0.461633 0.590501 0.106 Uiso 0.75 1 calc R U P A 1
C51A C 0.4203(3) 0.4734(7) 0.5718(4) 0.080 Uiso 0.25 1 d D U P E 3
H51C H 0.397465 0.489657 0.582019 0.120 Uiso 0.25 1 calc R U P E 3
H51A H 0.450825 0.471275 0.603112 0.120 Uiso 0.25 1 calc R U P E 3
H51B H 0.411463 0.427582 0.556130 0.120 Uiso 0.25 1 calc R U P E 3
C51B C 0.5226(2) 0.4980(5) 0.6266(3) 0.075(2) Uani 0.75 1 d . . P A 1
H51D H 0.522335 0.456984 0.606751 0.112 Uiso 0.75 1 calc R U P A 1
H51E H 0.510140 0.486447 0.650431 0.112 Uiso 0.75 1 calc R U P A 1
H51F H 0.554423 0.514610 0.647253 0.112 Uiso 0.75 1 calc R U P A 1
C52A C 0.4346(4) 0.5889(5) 0.5484(6) 0.080 Uiso 0.25 1 d D U P E 3
H52A H 0.433823 0.613299 0.518298 0.120 Uiso 0.25 1 calc R U P E 3
H52C H 0.412860 0.610562 0.558186 0.120 Uiso 0.25 1 calc R U P E 3
H52B H 0.465907 0.590930 0.578410 0.120 Uiso 0.25 1 calc R U P E 3
C52B C 0.5154(2) 0.6002(4) 0.5639(2) 0.0608(15) Uani 0.75 1 d . . P A 1
H52D H 0.548022 0.607268 0.589665 0.091 Uiso 0.75 1 calc R U P A 1
H52E H 0.499548 0.644675 0.554306 0.091 Uiso 0.75 1 calc R U P A 1
H52F H 0.513292 0.578230 0.532227 0.091 Uiso 0.75 1 calc R U P A 1
C53A C 0.4763(6) 0.7446(10) 0.4624(9) 0.073(5) Uiso 0.25 1 d D . P B 2
C53B C 0.4810(3) 0.7029(4) 0.4465(3) 0.0197(14) Uiso 0.3333 1 d . . P C 1
C54A C 0.4824(11) 0.8119(13) 0.4943(12) 0.096(8) Uiso 0.25 1 d D . P B 2
H54A H 0.507570 0.839183 0.494595 0.145 Uiso 0.25 1 calc R U P B 2
H54B H 0.489945 0.800336 0.530569 0.145 Uiso 0.25 1 calc R U P B 2
H54C H 0.453643 0.838418 0.477712 0.145 Uiso 0.25 1 calc R U P B 2
C54B C 0.4362(4) 0.7354(8) 0.4410(5) 0.048(3) Uiso 0.3333 1 d D . P C 1
H54D H 0.419888 0.758831 0.406869 0.072 Uiso 0.3333 1 calc R U P C 1
H54E H 0.443930 0.768514 0.469528 0.072 Uiso 0.3333 1 calc R U P C 1
H54F H 0.416360 0.699331 0.443035 0.072 Uiso 0.3333 1 calc R U P C 1
C55A C 0.5610(6) 0.7715(10) 0.4975(8) 0.062(4) Uiso 0.25 1 d D . P B 2
H55A H 0.569334 0.776708 0.534800 0.093 Uiso 0.25 1 calc R U P B 2
H55B H 0.555310 0.816810 0.480813 0.093 Uiso 0.25 1 calc R U P B 2
H55C H 0.586467 0.749056 0.494799 0.093 Uiso 0.25 1 calc R U P B 2
C55B C 0.5648(4) 0.6981(7) 0.4763(6) 0.057(3) Uiso 0.3333 1 d D . P B 1
H55D H 0.556060 0.665054 0.447436 0.085 Uiso 0.3333 1 calc R U P B 1
H55E H 0.581306 0.674153 0.510198 0.085 Uiso 0.3333 1 calc R U P B 1
H55F H 0.584915 0.733346 0.473865 0.085 Uiso 0.3333 1 calc R U P B 1
C56A C 0.5092(7) 0.6690(10) 0.4380(8) 0.063(4) Uiso 0.25 1 d D . P B 2
H56A H 0.503850 0.682012 0.402657 0.095 Uiso 0.25 1 calc R U P B 2
H56B H 0.481100 0.648149 0.435368 0.095 Uiso 0.25 1 calc R U P B 2
H56C H 0.534705 0.635960 0.453462 0.095 Uiso 0.25 1 calc R U P B 2
C56B C 0.5302(7) 0.7974(8) 0.4994(8) 0.090(5) Uiso 0.3333 1 d D . P B 1
H56D H 0.503307 0.810602 0.503320 0.135 Uiso 0.3333 1 calc R U P B 1
H56E H 0.535893 0.832457 0.478735 0.135 Uiso 0.3333 1 calc R U P B 1
H56F H 0.557432 0.793497 0.534298 0.135 Uiso 0.3333 1 calc R U P B 1
C57 C 0.7032(4) 0.9886(5) 0.5385(5) 0.147(4) Uani 1 1 d D . . . .
C58 C 0.6878(3) 1.0568(4) 0.4997(3) 0.104(2) Uani 1 1 d D . . . .
H58A H 0.708127 1.095377 0.518547 0.156 Uiso 1 1 calc R U . . .
H58B H 0.690541 1.046503 0.467993 0.156 Uiso 1 1 calc R U . . .
H58C H 0.655745 1.068822 0.489452 0.156 Uiso 1 1 calc R U . . .
C59 C 0.7589(3) 0.9427(4) 0.6234(3) 0.110(3) Uani 1 1 d D . . . .
H59A H 0.786849 0.924189 0.623968 0.165 Uiso 1 1 calc R U . . .
H59B H 0.735572 0.906418 0.613127 0.165 Uiso 1 1 calc R U . . .
H59C H 0.766537 0.959814 0.658554 0.165 Uiso 1 1 calc R U . . .
C60 C 0.7613(3) 1.0742(4) 0.6024(3) 0.108(2) Uani 1 1 d D . . . .
H60A H 0.788577 1.067046 0.636847 0.161 Uiso 1 1 calc R U . . .
H60B H 0.770773 1.095156 0.578152 0.161 Uiso 1 1 calc R U . . .
H60C H 0.739471 1.104579 0.606401 0.161 Uiso 1 1 calc R U . . .
C61 C 0.4358(3) 0.9847(5) 0.3170(3) 0.124(3) Uani 1 1 d . . . . .
C62 C 0.4603(3) 1.0562(4) 0.3130(4) 0.099(2) Uani 1 1 d D . . . .
H62A H 0.483833 1.070237 0.348345 0.149 Uiso 1 1 calc R U . . .
H62B H 0.436864 1.092214 0.297394 0.149 Uiso 1 1 calc R U . . .
H62C H 0.474973 1.048652 0.290720 0.149 Uiso 1 1 calc R U . . .
C63 C 0.3821(3) 1.0106(5) 0.2211(3) 0.118(3) Uani 1 1 d D . . . .
H63A H 0.350874 0.992762 0.198477 0.177 Uiso 1 1 calc R U . . .
H63B H 0.401173 1.003498 0.203898 0.177 Uiso 1 1 calc R U . . .
H63C H 0.380316 1.059789 0.227105 0.177 Uiso 1 1 calc R U . . .
C64 C 0.37441(19) 0.9009(3) 0.2705(3) 0.0807(17) Uani 1 1 d . . . . .
H64A H 0.341054 0.909640 0.251043 0.121 Uiso 1 1 calc R U . . .
H64B H 0.382896 0.885899 0.306458 0.121 Uiso 1 1 calc R U . . .
H64C H 0.382494 0.864975 0.252585 0.121 Uiso 1 1 calc R U . . .
C65 C 0.4465(5) 0.8651(6) 0.5345(4) 0.077(3) Uani 0.5 1 d D . P D 1
H65A H 0.464623 0.823115 0.540085 0.116 Uiso 0.5 1 calc R U P D 1
H65B H 0.459687 0.901990 0.522705 0.116 Uiso 0.5 1 calc R U P D 1
H65C H 0.414415 0.856833 0.507464 0.116 Uiso 0.5 1 calc R U P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.6679(6) . ?
Cu1 O1 1.976(2) 5_666 ?
Cu1 O10 1.963(2) . ?
Cu1 O12 1.960(2) . ?
Cu1 O19 1.958(2) 5_666 ?
Cu1 O22A 2.137(3) . ?
Cu2 O2 1.980(2) 5_666 ?
Cu2 O9 1.958(2) . ?
Cu2 O11 1.964(2) . ?
Cu2 O20 1.987(2) 5_666 ?
Cu2 O21 2.128(2) . ?
S1 O5 1.446(5) . ?
S1 O6 1.432(4) . ?
S1 C10 1.774(4) . ?
S1 C11 1.775(4) . ?
S2 O15 1.437(2) . ?
S2 O16 1.433(2) . ?
S2 C32 1.765(3) . ?
S2 C33 1.778(3) . ?
O1 C1 1.252(4) . ?
O2 C1 1.255(4) . ?
O3 C3 1.210(4) . ?
O4 C4 1.209(4) . ?
O7 C18 1.212(5) . ?
O8 C17 1.203(4) . ?
O9 C20 1.261(4) . ?
O10 C20 1.249(4) . ?
O11 C21 1.255(4) . ?
O12 C21 1.262(3) . ?
O13 C26 1.211(4) . ?
O14 C25 1.211(4) . ?
O17 C39 1.208(4) . ?
O18 C40 1.206(4) . ?
O19 C44 1.249(4) . ?
O20 C44 1.263(4) . ?
O21 C46 1.254(4) . ?
O22A C49A 1.513(11) . ?
O22B C49B 1.249(8) . ?
O23A C53A 1.340(16) . ?
O23B C53B 1.269(10) . ?
O24 C57 1.182(9) . ?
O25 C61 1.225(9) . ?
O26 C65 1.398(12) . ?
N1 C2 1.448(4) . ?
N1 C3 1.392(4) . ?
N1 C4 1.394(4) . ?
N2 C17 1.400(4) . ?
N2 C18 1.387(4) . ?
N2 C19 1.443(4) . ?
N3 C22 1.482(3) . ?
N3 C25 1.397(4) . ?
N3 C26 1.405(4) . ?
N4 C39 1.412(4) . ?
N4 C40 1.392(4) . ?
N4 C41 1.492(4) . ?
N5 C46 1.316(5) . ?
N5 C47 1.459(5) . ?
N5 C48 1.444(5) . ?
N6A C49A 1.3908(17) . ?
N6A C51A 1.3902(17) . ?
N6A C52A 1.3910(17) . ?
N6B C49B 1.292(9) . ?
N6B C51B 1.508(9) . ?
N6B C52B 1.500(9) . ?
N7 C53A 1.37(2) . ?
N7 C53B 1.272(11) . ?
N7 C55A 1.359(18) . ?
N7 C55B 1.493(12) . ?
N7 C56A 1.470(19) . ?
N7 C56B 1.426(14) . ?
N8 C57 1.231(10) . ?
N8 C59 1.615(11) . ?
N8 C60 1.476(9) . ?
N9 C61 1.200(11) . ?
N9 C63 1.473(11) . ?
N9 C64 1.650(11) . ?
C1 C2 1.522(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C5 1.484(5) . ?
C4 C6 1.483(5) . ?
C5 C6 1.379(5) . ?
C5 C7 1.379(5) . ?
C6 C8 1.379(5) . ?
C7 H7 0.9300 . ?
C7 C10 1.394(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.406(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(7) . ?
C11 C12 1.394(8) . ?
C11 C13 1.389(7) . ?
C12 H12 0.9300 . ?
C12 C14 1.394(6) . ?
C13 H13 0.9300 . ?
C13 C15 1.389(5) . ?
C14 H14 0.9300 . ?
C14 C16 1.382(6) . ?
C15 C16 1.381(6) . ?
C15 C18 1.492(5) . ?
C16 C17 1.501(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.517(4) . ?
C21 C22 1.538(4) . ?
C22 C23 1.525(4) . ?
C22 C24 1.538(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28 1.492(4) . ?
C26 C27 1.483(4) . ?
C27 C28 1.389(4) . ?
C27 C30 1.384(4) . ?
C28 C29 1.372(4) . ?
C29 H29 0.9300 . ?
C29 C32 1.403(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.397(4) . ?
C33 C34 1.391(5) . ?
C33 C35 1.395(4) . ?
C34 H34 0.9300 . ?
C34 C36 1.390(4) . ?
C35 H35 0.9300 . ?
C35 C37 1.377(4) . ?
C36 H36 0.9300 . ?
C36 C38 1.388(5) . ?
C37 C38 1.381(4) . ?
C37 C40 1.498(4) . ?
C38 C39 1.484(4) . ?
C41 C42 1.515(6) . ?
C41 C43 1.545(6) . ?
C41 C44 1.541(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C46 1.508(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49A C50A 1.686(18) . ?
C49B C50B 1.519(11) . ?
C50A H50C 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50A 0.9600 . ?
C50B H50F 0.9600 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C51A H51C 0.9600 . ?
C51A H51A 0.9600 . ?
C51A H51B 0.9600 . ?
C51B H51D 0.9600 . ?
C51B H51E 0.9600 . ?
C51B H51F 0.9600 . ?
C52A H52A 0.9600 . ?
C52A H52C 0.9600 . ?
C52A H52B 0.9600 . ?
C52B H52D 0.9600 . ?
C52B H52E 0.9600 . ?
C52B H52F 0.9600 . ?
C53A C54A 1.525(18) . ?
C53B C54B 1.511(15) . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 0.9600 . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9600 . ?
C55A H55C 0.9600 . ?
C55B H55D 0.9600 . ?
C55B H55E 0.9600 . ?
C55B H55F 0.9600 . ?
C56A H56A 0.9600 . ?
C56A H56B 0.9600 . ?
C56A H56C 0.9600 . ?
C56B H56D 0.9600 . ?
C56B H56E 0.9600 . ?
C56B H56F 0.9600 . ?
C57 C58 1.619(14) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.608(13) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu2 84.19(7) 5_666 . ?
O1 Cu1 O22A 94.92(16) 5_666 . ?
O10 Cu1 Cu2 84.20(6) . . ?
O10 Cu1 O1 168.08(9) . 5_666 ?
O10 Cu1 O22A 96.91(16) . . ?
O12 Cu1 Cu2 80.40(6) . . ?
O12 Cu1 O1 90.26(9) . 5_666 ?
O12 Cu1 O10 90.46(9) . . ?
O12 Cu1 O22A 93.71(11) . . ?
O19 Cu1 Cu2 86.86(7) 5_666 . ?
O19 Cu1 O1 88.45(10) 5_666 5_666 ?
O19 Cu1 O10 88.23(9) 5_666 . ?
O19 Cu1 O12 167.26(9) 5_666 . ?
O19 Cu1 O22A 99.03(12) 5_666 . ?
O22A Cu1 Cu2 174.03(10) . . ?
O2 Cu2 Cu1 83.15(6) 5_666 . ?
O2 Cu2 O20 89.68(10) 5_666 5_666 ?
O2 Cu2 O21 97.46(9) 5_666 . ?
O9 Cu2 Cu1 83.45(7) . . ?
O9 Cu2 O2 166.52(9) . 5_666 ?
O9 Cu2 O11 90.20(9) . . ?
O9 Cu2 O20 89.66(9) . 5_666 ?
O9 Cu2 O21 96.01(9) . . ?
O11 Cu2 Cu1 87.14(6) . . ?
O11 Cu2 O2 87.62(9) . 5_666 ?
O11 Cu2 O20 167.79(9) . 5_666 ?
O11 Cu2 O21 96.76(9) . . ?
O20 Cu2 Cu1 80.71(7) 5_666 . ?
O20 Cu2 O21 95.40(9) 5_666 . ?
O21 Cu2 Cu1 176.07(6) . . ?
O5 S1 C10 108.4(2) . . ?
O5 S1 C11 107.2(2) . . ?
O6 S1 O5 120.9(3) . . ?
O6 S1 C10 107.7(2) . . ?
O6 S1 C11 108.7(2) . . ?
C10 S1 C11 102.52(18) . . ?
O15 S2 C32 107.69(14) . . ?
O15 S2 C33 107.47(14) . . ?
O16 S2 O15 119.92(14) . . ?
O16 S2 C32 107.77(14) . . ?
O16 S2 C33 107.69(14) . . ?
C32 S2 C33 105.42(13) . . ?
C1 O1 Cu1 121.4(2) . 5_666 ?
C1 O2 Cu2 122.5(2) . 5_666 ?
C20 O9 Cu2 122.8(2) . . ?
C20 O10 Cu1 121.80(18) . . ?
C21 O11 Cu2 118.45(19) . . ?
C21 O12 Cu1 126.74(19) . . ?
C44 O19 Cu1 119.56(19) . 5_666 ?
C44 O20 Cu2 125.0(2) . 5_666 ?
C46 O21 Cu2 132.1(2) . . ?
C49A O22A Cu1 113.4(3) . . ?
C3 N1 C2 125.2(3) . . ?
C3 N1 C4 112.1(3) . . ?
C4 N1 C2 122.6(3) . . ?
C17 N2 C19 122.1(3) . . ?
C18 N2 C17 113.1(3) . . ?
C18 N2 C19 124.1(3) . . ?
C25 N3 C22 129.3(3) . . ?
C25 N3 C26 111.0(2) . . ?
C26 N3 C22 119.1(2) . . ?
C39 N4 C41 120.6(3) . . ?
C40 N4 C39 111.6(3) . . ?
C40 N4 C41 127.2(3) . . ?
C46 N5 C47 124.4(3) . . ?
C46 N5 C48 119.9(3) . . ?
C48 N5 C47 115.7(3) . . ?
C49A N6A C52A 119.95(14) . . ?
C51A N6A C49A 120.05(14) . . ?
C51A N6A C52A 120.01(14) . . ?
C49B N6B C51B 123.6(7) . . ?
C49B N6B C52B 118.2(6) . . ?
C52B N6B C51B 117.5(5) . . ?
C53A N7 C56A 95.1(11) . . ?
C53B N7 C55B 121.5(8) . . ?
C53B N7 C56B 125.1(10) . . ?
C55A N7 C53A 130.4(12) . . ?
C55A N7 C56A 133.6(13) . . ?
C56B N7 C55B 113.4(11) . . ?
C57 N8 C59 112.2(9) . . ?
C57 N8 C60 133.5(10) . . ?
C60 N8 C59 113.6(6) . . ?
C61 N9 C63 134.8(11) . . ?
C61 N9 C64 113.1(9) . . ?
C63 N9 C64 112.1(7) . . ?
O1 C1 O2 127.5(3) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 C2 115.4(3) . . ?
N1 C2 C1 113.2(3) . . ?
N1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
O3 C3 N1 125.9(3) . . ?
O3 C3 C5 128.6(3) . . ?
N1 C3 C5 105.5(3) . . ?
O4 C4 N1 124.4(3) . . ?
O4 C4 C6 129.9(3) . . ?
N1 C4 C6 105.6(3) . . ?
C6 C5 C3 108.4(3) . . ?
C6 C5 C7 122.4(3) . . ?
C7 C5 C3 129.1(3) . . ?
C5 C6 C4 108.2(3) . . ?
C5 C6 C8 121.8(4) . . ?
C8 C6 C4 129.9(4) . . ?
C5 C7 H7 122.1 . . ?
C5 C7 C10 115.7(4) . . ?
C10 C7 H7 122.1 . . ?
C6 C8 H8 121.5 . . ?
C6 C8 C9 117.1(4) . . ?
C9 C8 H8 121.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C7 C10 S1 118.3(4) . . ?
C9 C10 S1 118.7(3) . . ?
C9 C10 C7 123.0(4) . . ?
C12 C11 S1 119.5(3) . . ?
C13 C11 S1 117.3(4) . . ?
C13 C11 C12 123.2(4) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C14 120.2(4) . . ?
C14 C12 H12 119.9 . . ?
C11 C13 H13 122.3 . . ?
C15 C13 C11 115.5(4) . . ?
C15 C13 H13 122.3 . . ?
C12 C14 H14 121.6 . . ?
C16 C14 C12 116.7(4) . . ?
C16 C14 H14 121.6 . . ?
C13 C15 C18 128.6(4) . . ?
C16 C15 C13 121.8(4) . . ?
C16 C15 C18 109.4(3) . . ?
C14 C16 C17 130.0(4) . . ?
C15 C16 C14 122.5(3) . . ?
C15 C16 C17 107.4(3) . . ?
O8 C17 N2 125.4(3) . . ?
O8 C17 C16 129.3(3) . . ?
N2 C17 C16 105.2(3) . . ?
O7 C18 N2 126.3(3) . . ?
O7 C18 C15 128.8(3) . . ?
N2 C18 C15 104.8(3) . . ?
N2 C19 H19A 108.9 . . ?
N2 C19 H19B 108.9 . . ?
N2 C19 C20 113.6(3) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
O9 C20 C19 114.3(3) . . ?
O10 C20 O9 127.3(3) . . ?
O10 C20 C19 118.3(3) . . ?
O11 C21 O12 126.6(3) . . ?
O11 C21 C22 117.3(2) . . ?
O12 C21 C22 116.0(2) . . ?
N3 C22 C21 106.3(2) . . ?
N3 C22 C23 109.2(2) . . ?
N3 C22 C24 112.7(2) . . ?
C21 C22 C24 106.2(2) . . ?
C23 C22 C21 112.7(2) . . ?
C23 C22 C24 109.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O14 C25 N3 127.9(3) . . ?
O14 C25 C28 125.9(3) . . ?
N3 C25 C28 106.2(3) . . ?
O13 C26 N3 124.9(3) . . ?
O13 C26 C27 128.3(3) . . ?
N3 C26 C27 106.8(2) . . ?
C28 C27 C26 107.8(2) . . ?
C30 C27 C26 130.1(3) . . ?
C30 C27 C28 122.1(3) . . ?
C27 C28 C25 108.2(3) . . ?
C29 C28 C25 129.3(3) . . ?
C29 C28 C27 122.5(3) . . ?
C28 C29 H29 122.3 . . ?
C28 C29 C32 115.5(3) . . ?
C32 C29 H29 122.3 . . ?
C27 C30 H30 121.6 . . ?
C27 C30 C31 116.8(3) . . ?
C31 C30 H30 121.6 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C29 C32 S2 118.4(2) . . ?
C31 C32 S2 118.7(2) . . ?
C31 C32 C29 122.8(3) . . ?
C34 C33 S2 118.7(2) . . ?
C34 C33 C35 123.1(3) . . ?
C35 C33 S2 118.2(2) . . ?
C33 C34 H34 119.9 . . ?
C36 C34 C33 120.3(3) . . ?
C36 C34 H34 119.9 . . ?
C33 C35 H35 122.2 . . ?
C37 C35 C33 115.5(3) . . ?
C37 C35 H35 122.2 . . ?
C34 C36 H36 121.6 . . ?
C38 C36 C34 116.8(3) . . ?
C38 C36 H36 121.6 . . ?
C35 C37 C38 122.2(3) . . ?
C35 C37 C40 129.0(3) . . ?
C38 C37 C40 108.7(3) . . ?
C36 C38 C39 129.9(3) . . ?
C37 C38 C36 122.1(3) . . ?
C37 C38 C39 108.0(3) . . ?
O17 C39 N4 125.2(3) . . ?
O17 C39 C38 128.8(3) . . ?
N4 C39 C38 106.0(3) . . ?
O18 C40 N4 127.7(3) . . ?
O18 C40 C37 126.8(3) . . ?
N4 C40 C37 105.5(3) . . ?
N4 C41 C42 108.4(3) . . ?
N4 C41 C43 111.7(3) . . ?
N4 C41 C44 107.0(2) . . ?
C42 C41 C43 112.0(3) . . ?
C42 C41 C44 113.4(3) . . ?
C44 C41 C43 104.2(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O19 C44 O20 127.2(3) . . ?
O19 C44 C41 115.8(3) . . ?
O20 C44 C41 116.7(3) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
O21 C46 N5 120.5(3) . . ?
O21 C46 C45 120.7(3) . . ?
N5 C46 C45 118.8(3) . . ?
N5 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
N5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O22A C49A C50A 126.3(8) . . ?
N6A C49A O22A 125.6(7) . . ?
N6A C49A C50A 108.1(8) . . ?
O22B C49B N6B 120.5(8) . . ?
O22B C49B C50B 124.5(7) . . ?
N6B C49B C50B 115.0(7) . . ?
C49A C50A H50C 109.5 . . ?
C49A C50A H50B 109.5 . . ?
C49A C50A H50A 109.5 . . ?
H50C C50A H50B 109.5 . . ?
H50C C50A H50A 109.5 . . ?
H50B C50A H50A 109.5 . . ?
C49B C50B H50F 109.5 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50F C50B H50D 109.5 . . ?
H50F C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
N6A C51A H51C 109.5 . . ?
N6A C51A H51A 109.5 . . ?
N6A C51A H51B 109.5 . . ?
H51C C51A H51A 109.5 . . ?
H51C C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
N6B C51B H51D 109.5 . . ?
N6B C51B H51E 109.5 . . ?
N6B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
N6A C52A H52A 109.5 . . ?
N6A C52A H52C 109.5 . . ?
N6A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52C C52A H52B 109.5 . . ?
N6B C52B H52D 109.5 . . ?
N6B C52B H52E 109.5 . . ?
N6B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
O23A C53A N7 129.8(16) . . ?
O23A C53A C54A 128.2(19) . . ?
N7 C53A C54A 101.9(15) . . ?
O23B C53B N7 119.0(7) . . ?
O23B C53B C54B 117.7(8) . . ?
N7 C53B C54B 123.2(8) . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
N7 C55A H55A 109.5 . . ?
N7 C55A H55B 109.5 . . ?
N7 C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
N7 C55B H55D 109.5 . . ?
N7 C55B H55E 109.5 . . ?
N7 C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
N7 C56A H56A 109.5 . . ?
N7 C56A H56B 109.5 . . ?
N7 C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
N7 C56B H56D 109.5 . . ?
N7 C56B H56E 109.5 . . ?
N7 C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
O24 C57 N8 128.5(12) . . ?
O24 C57 C58 125.3(9) . . ?
N8 C57 C58 106.1(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N8 C59 H59A 109.5 . . ?
N8 C59 H59B 109.5 . . ?
N8 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N8 C60 H60A 109.5 . . ?
N8 C60 H60B 109.5 . . ?
N8 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 C62 125.2(9) . . ?
N9 C61 O25 127.6(12) . . ?
N9 C61 C62 107.1(8) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N9 C63 H63A 109.5 . . ?
N9 C63 H63B 109.5 . . ?
N9 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N9 C64 H64A 109.5 . . ?
N9 C64 H64B 109.5 . . ?
N9 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O26 C65 H65A 109.5 . . ?
O26 C65 H65B 109.5 . . ?
O26 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 -7.3(5) 5_666 . . . ?
Cu1 O1 C1 C2 170.3(2) 5_666 . . . ?
Cu1 O10 C20 O9 6.0(4) . . . . ?
Cu1 O10 C20 C19 -172.9(2) . . . . ?
Cu1 O12 C21 O11 -2.4(4) . . . . ?
Cu1 O12 C21 C22 -179.66(18) . . . . ?
Cu1 O19 C44 O20 -2.1(5) 5_666 . . . ?
Cu1 O19 C44 C41 171.0(2) 5_666 . . . ?
Cu1 O22A C49A N6A -130.7(3) . . . . ?
Cu1 O22A C49A C50A 49.3(3) . . . . ?
Cu2 O2 C1 O1 -3.8(5) 5_666 . . . ?
Cu2 O2 C1 C2 178.6(2) 5_666 . . . ?
Cu2 O9 C20 O10 -0.8(4) . . . . ?
Cu2 O9 C20 C19 178.1(2) . . . . ?
Cu2 O11 C21 O12 8.5(4) . . . . ?
Cu2 O11 C21 C22 -174.24(19) . . . . ?
Cu2 O20 C44 O19 -6.3(5) 5_666 . . . ?
Cu2 O20 C44 C41 -179.3(2) 5_666 . . . ?
Cu2 O21 C46 N5 -170.8(3) . . . . ?
Cu2 O21 C46 C45 9.1(5) . . . . ?
S1 C11 C12 C14 178.8(3) . . . . ?
S1 C11 C13 C15 -179.0(3) . . . . ?
S2 C33 C34 C36 -178.2(3) . . . . ?
S2 C33 C35 C37 178.4(2) . . . . ?
O1 C1 C2 N1 33.1(4) . . . . ?
O2 C1 C2 N1 -149.0(3) . . . . ?
O3 C3 C5 C6 -179.2(4) . . . . ?
O3 C3 C5 C7 -2.5(6) . . . . ?
O4 C4 C6 C5 -179.2(4) . . . . ?
O4 C4 C6 C8 2.8(6) . . . . ?
O5 S1 C10 C7 -33.3(4) . . . . ?
O5 S1 C10 C9 148.3(3) . . . . ?
O5 S1 C11 C12 -165.2(3) . . . . ?
O5 S1 C11 C13 14.8(4) . . . . ?
O6 S1 C10 C7 -165.7(3) . . . . ?
O6 S1 C10 C9 15.9(4) . . . . ?
O6 S1 C11 C12 -33.0(4) . . . . ?
O6 S1 C11 C13 147.0(3) . . . . ?
O11 C21 C22 N3 150.2(3) . . . . ?
O11 C21 C22 C23 30.6(4) . . . . ?
O11 C21 C22 C24 -89.5(3) . . . . ?
O12 C21 C22 N3 -32.2(3) . . . . ?
O12 C21 C22 C23 -151.9(3) . . . . ?
O12 C21 C22 C24 88.0(3) . . . . ?
O13 C26 C27 C28 179.6(3) . . . . ?
O13 C26 C27 C30 -0.6(5) . . . . ?
O14 C25 C28 C27 -179.5(3) . . . . ?
O14 C25 C28 C29 1.6(6) . . . . ?
O15 S2 C32 C29 156.3(2) . . . . ?
O15 S2 C32 C31 -22.4(3) . . . . ?
O15 S2 C33 C34 20.6(3) . . . . ?
O15 S2 C33 C35 -157.9(2) . . . . ?
O16 S2 C32 C29 25.6(3) . . . . ?
O16 S2 C32 C31 -153.1(2) . . . . ?
O16 S2 C33 C34 151.0(2) . . . . ?
O16 S2 C33 C35 -27.4(3) . . . . ?
N1 C3 C5 C6 -1.1(4) . . . . ?
N1 C3 C5 C7 175.7(3) . . . . ?
N1 C4 C6 C5 2.1(4) . . . . ?
N1 C4 C6 C8 -175.9(4) . . . . ?
N2 C19 C20 O9 161.9(3) . . . . ?
N2 C19 C20 O10 -19.1(4) . . . . ?
N3 C25 C28 C27 1.1(3) . . . . ?
N3 C25 C28 C29 -177.8(3) . . . . ?
N3 C26 C27 C28 -1.1(3) . . . . ?
N3 C26 C27 C30 178.7(3) . . . . ?
N4 C41 C44 O19 47.9(4) . . . . ?
N4 C41 C44 O20 -138.3(3) . . . . ?
C2 N1 C3 O3 2.6(5) . . . . ?
C2 N1 C3 C5 -175.6(3) . . . . ?
C2 N1 C4 O4 -3.4(5) . . . . ?
C2 N1 C4 C6 175.3(3) . . . . ?
C3 N1 C2 C1 -97.8(4) . . . . ?
C3 N1 C4 O4 178.3(3) . . . . ?
C3 N1 C4 C6 -3.0(4) . . . . ?
C3 C5 C6 C4 -0.6(4) . . . . ?
C3 C5 C6 C8 177.6(3) . . . . ?
C3 C5 C7 C10 -176.1(3) . . . . ?
C4 N1 C2 C1 84.2(4) . . . . ?
C4 N1 C3 O3 -179.2(3) . . . . ?
C4 N1 C3 C5 2.6(4) . . . . ?
C4 C6 C8 C9 176.8(4) . . . . ?
C5 C6 C8 C9 -0.9(6) . . . . ?
C5 C7 C10 S1 -178.9(2) . . . . ?
C5 C7 C10 C9 -0.6(5) . . . . ?
C6 C5 C7 C10 0.2(5) . . . . ?
C6 C8 C9 C10 0.6(6) . . . . ?
C7 C5 C6 C4 -177.7(3) . . . . ?
C7 C5 C6 C8 0.5(5) . . . . ?
C8 C9 C10 S1 178.5(3) . . . . ?
C8 C9 C10 C7 0.2(7) . . . . ?
C10 S1 C11 C12 80.8(4) . . . . ?
C10 S1 C11 C13 -99.2(3) . . . . ?
C11 S1 C10 C7 79.8(4) . . . . ?
C11 S1 C10 C9 -98.6(4) . . . . ?
C11 C12 C14 C16 0.4(6) . . . . ?
C11 C13 C15 C16 0.0(5) . . . . ?
C11 C13 C15 C18 175.6(3) . . . . ?
C12 C11 C13 C15 1.0(6) . . . . ?
C12 C14 C16 C15 0.6(5) . . . . ?
C12 C14 C16 C17 -175.2(3) . . . . ?
C13 C11 C12 C14 -1.2(6) . . . . ?
C13 C15 C16 C14 -0.8(5) . . . . ?
C13 C15 C16 C17 175.8(3) . . . . ?
C13 C15 C18 O7 4.1(6) . . . . ?
C13 C15 C18 N2 -174.9(3) . . . . ?
C14 C16 C17 O8 -2.3(6) . . . . ?
C14 C16 C17 N2 176.0(4) . . . . ?
C15 C16 C17 O8 -178.6(3) . . . . ?
C15 C16 C17 N2 -0.3(3) . . . . ?
C16 C15 C18 O7 -179.8(3) . . . . ?
C16 C15 C18 N2 1.2(4) . . . . ?
C17 N2 C18 O7 179.6(3) . . . . ?
C17 N2 C18 C15 -1.4(3) . . . . ?
C17 N2 C19 C20 -65.2(4) . . . . ?
C18 N2 C17 O8 179.5(3) . . . . ?
C18 N2 C17 C16 1.1(3) . . . . ?
C18 N2 C19 C20 125.1(3) . . . . ?
C18 C15 C16 C14 -177.2(3) . . . . ?
C18 C15 C16 C17 -0.5(4) . . . . ?
C19 N2 C17 O8 8.8(5) . . . . ?
C19 N2 C17 C16 -169.6(3) . . . . ?
C19 N2 C18 O7 -9.9(5) . . . . ?
C19 N2 C18 C15 169.1(3) . . . . ?
C22 N3 C25 O14 8.5(6) . . . . ?
C22 N3 C25 C28 -172.2(3) . . . . ?
C22 N3 C26 O13 -7.3(4) . . . . ?
C22 N3 C26 C27 173.3(2) . . . . ?
C25 N3 C22 C21 117.8(3) . . . . ?
C25 N3 C22 C23 -120.3(3) . . . . ?
C25 N3 C22 C24 1.8(4) . . . . ?
C25 N3 C26 O13 -178.8(3) . . . . ?
C25 N3 C26 C27 1.9(3) . . . . ?
C25 C28 C29 C32 178.9(3) . . . . ?
C26 N3 C22 C21 -51.9(3) . . . . ?
C26 N3 C22 C23 70.0(3) . . . . ?
C26 N3 C22 C24 -167.8(3) . . . . ?
C26 N3 C25 O14 178.8(3) . . . . ?
C26 N3 C25 C28 -1.9(3) . . . . ?
C26 C27 C28 C25 0.0(3) . . . . ?
C26 C27 C28 C29 179.0(3) . . . . ?
C26 C27 C30 C31 -178.6(3) . . . . ?
C27 C28 C29 C32 0.1(4) . . . . ?
C27 C30 C31 C32 -0.9(4) . . . . ?
C28 C27 C30 C31 1.2(4) . . . . ?
C28 C29 C32 S2 -178.4(2) . . . . ?
C28 C29 C32 C31 0.2(4) . . . . ?
C30 C27 C28 C25 -179.8(3) . . . . ?
C30 C27 C28 C29 -0.8(5) . . . . ?
C30 C31 C32 S2 178.8(2) . . . . ?
C30 C31 C32 C29 0.2(5) . . . . ?
C32 S2 C33 C34 -94.1(3) . . . . ?
C32 S2 C33 C35 87.5(3) . . . . ?
C33 S2 C32 C29 -89.2(3) . . . . ?
C33 S2 C32 C31 92.1(3) . . . . ?
C33 C34 C36 C38 -0.3(5) . . . . ?
C33 C35 C37 C38 0.1(5) . . . . ?
C33 C35 C37 C40 -179.0(3) . . . . ?
C34 C33 C35 C37 0.0(5) . . . . ?
C34 C36 C38 C37 0.5(5) . . . . ?
C34 C36 C38 C39 179.1(3) . . . . ?
C35 C33 C34 C36 0.1(5) . . . . ?
C35 C37 C38 C36 -0.3(5) . . . . ?
C35 C37 C38 C39 -179.2(3) . . . . ?
C35 C37 C40 O18 2.3(6) . . . . ?
C35 C37 C40 N4 -178.1(3) . . . . ?
C36 C38 C39 O17 -0.8(6) . . . . ?
C36 C38 C39 N4 178.5(4) . . . . ?
C37 C38 C39 O17 178.0(3) . . . . ?
C37 C38 C39 N4 -2.7(4) . . . . ?
C38 C37 C40 O18 -176.8(4) . . . . ?
C38 C37 C40 N4 2.8(4) . . . . ?
C39 N4 C40 O18 175.0(4) . . . . ?
C39 N4 C40 C37 -4.6(4) . . . . ?
C39 N4 C41 C42 -78.1(4) . . . . ?
C39 N4 C41 C43 158.0(3) . . . . ?
C39 N4 C41 C44 44.5(4) . . . . ?
C40 N4 C39 O17 -176.0(3) . . . . ?
C40 N4 C39 C38 4.6(4) . . . . ?
C40 N4 C41 C42 93.0(4) . . . . ?
C40 N4 C41 C43 -30.9(5) . . . . ?
C40 N4 C41 C44 -144.4(4) . . . . ?
C40 C37 C38 C36 178.9(3) . . . . ?
C40 C37 C38 C39 0.0(4) . . . . ?
C41 N4 C39 O17 -3.7(5) . . . . ?
C41 N4 C39 C38 177.0(3) . . . . ?
C41 N4 C40 O18 3.3(6) . . . . ?
C41 N4 C40 C37 -176.3(3) . . . . ?
C42 C41 C44 O19 167.3(3) . . . . ?
C42 C41 C44 O20 -18.9(4) . . . . ?
C43 C41 C44 O19 -70.6(4) . . . . ?
C43 C41 C44 O20 103.2(4) . . . . ?
C47 N5 C46 O21 175.6(5) . . . . ?
C47 N5 C46 C45 -4.4(7) . . . . ?
C48 N5 C46 O21 -1.3(7) . . . . ?
C48 N5 C46 C45 178.8(4) . . . . ?
C51A N6A C49A O22A 180.00(3) . . . . ?
C51A N6A C49A C50A 0.00(4) . . . . ?
C51B N6B C49B O22B -173.6(7) . . . . ?
C51B N6B C49B C50B 7.5(10) . . . . ?
C52A N6A C49A O22A 0.00(3) . . . . ?
C52A N6A C49A C50A 180.00(4) . . . . ?
C52B N6B C49B O22B -3.2(10) . . . . ?
C52B N6B C49B C50B 177.9(6) . . . . ?
C55A N7 C53A O23A 175(2) . . . . ?
C55A N7 C53A C54A -8(3) . . . . ?
C55B N7 C53B O23B 3.1(13) . . . . ?
C55B N7 C53B C54B -179.5(10) . . . . ?
C56A N7 C53A O23A 5(3) . . . . ?
C56A N7 C53A C54A -177.9(18) . . . . ?
C56B N7 C53B O23B -177.2(13) . . . . ?
C56B N7 C53B C54B 0.1(17) . . . . ?
C59 N8 C57 O24 -2.2(16) . . . . ?
C59 N8 C57 C58 -178.8(7) . . . . ?
C60 N8 C57 O24 -172.0(10) . . . . ?
C60 N8 C57 C58 11.4(16) . . . . ?
C63 N9 C61 O25 -178.5(7) . . . . ?
C63 N9 C61 C62 -2.8(11) . . . . ?
C64 N9 C61 O25 3.8(11) . . . . ?
C64 N9 C61 C62 179.6(5) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.485
_oxdiff_exptl_absorpt_empirical_full_min 0.745
_vrf_PLAT041_sw3_80c             
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: Hydrogen atoms not modelled on disordered solvent
;
_vrf_PLAT043_sw3_80c             
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      14.08 Check 
RESPONSE: Hydrogen atoms not modelled on disordered solvent
;
_vrf_PLAT068_sw3_80c             
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check 
RESPONSE: Hydrogen atoms not modelled on disordered solvent
;
_vrf_PLAT202_sw3_80c             
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........          1 Check 
RESPONSE: Disordered solvent in overlapping positions
;
# start Validation Reply Form
_vrf_PLAT430_sw3_80c             
;
PROBLEM: Short Inter D...A Contact  O22A     ..O22B     .       2.78 Ang.  
RESPONSE: Originating from disordered solvent molecules with no modelled proton on oxygen atoms
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, Acetonitrile'
